N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline

C36H54ClN6O3P — CID 174031136

IUPACN-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline
SMILESC=N/C(Nc1ccccc1P(C)(C)=O)=C(/Cl)C=NCNc1cc(CC)c(N2CCCC(N3CCC(OCCC)CC3)CC2)cc1OC
InChIInChI=1S/C36H54ClN6O3P/c1-7-22-46-29-16-20-42(21-17-29)28-12-11-18-43(19-15-28)33-24-34(45-4)32(23-27(33)8-2)40-26-39-25-30(37)36(38-3)41-31-13-9-10-14-35(31)47(5,6)44/h9-10,13-14,23-25,28-29,40-41H,3,7-8,11-12,15-22,26H2,1-2,4-6H3/b36-30-,39-25?
InChIKeyZLNRONXOBHIQPA-XYQWTKJMSA-N
MW685.29 g/mol
LogP7.42
Rot. Bonds15

About N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline

N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline (PubChem CID 174031136) has the molecular formula C36H54ClN6O3P and a molecular weight of 685.29 g/mol. Its IUPAC name is N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline.

Molecular Properties

Compound NameN-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline
PubChem CID174031136
Molecular FormulaC36H54ClN6O3P
Molecular Weight685.29 g/mol
Exact Mass684.37
IUPAC NameN-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline
SMILESC=N/C(Nc1ccccc1P(C)(C)=O)=C(/Cl)C=NCNc1cc(CC)c(N2CCCC(N3CCC(OCCC)CC3)CC2)cc1OC
InChIInChI=1S/C36H54ClN6O3P/c1-7-22-46-29-16-20-42(21-17-29)28-12-11-18-43(19-15-28)33-24-34(45-4)32(23-27(33)8-2)40-26-39-25-30(37)36(38-3)41-31-13-9-10-14-35(31)47(5,6)44/h9-10,13-14,23-25,28-29,40-41H,3,7-8,11-12,15-22,26H2,1-2,4-6H3/b36-30-,39-25?
InChIKeyZLNRONXOBHIQPA-XYQWTKJMSA-N
XLogP7.42
TPSA90.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.29
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-[7-[4-[4-[1-[4-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methylamino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]butoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 174031126
methyl 4-(2-dimethylphosphorylanilino)-2-[5-ethyl-2-methoxy-4-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]piperidin-1-yl]anilino]pyrimidine-5-carboxylate
CID 172541403
4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-5-(triazol-1-yl)pyrimidine-2,4-diamine
CID 172541393
4-N-(2-dimethylphosphorylphenyl)-2-N-[5-ethyl-2-methoxy-4-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 172541327
1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-one
CID 167272762
4-N-(2-dimethylphosphorylphenyl)-2-N-(5-ethyl-2-methoxy-4-piperidin-1-ylphenyl)-5-(1-methylpyrazol-4-yl)pyrimidine-2,4-diamine
CID 167272753
N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-3-methylbut-2-enamide
CID 176856572
5-chloro-4-N-(4-dimethylphosphorylquinolin-3-yl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
CID 155240202
4-N-(2-dimethylphosphoryl-4-propylphenyl)-2-N-[5-ethyl-2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]-5-methoxypyrimidine-2,4-diamine
CID 156725993
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[3-methoxy-4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 175205734
3-[7-[[2-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]-2-azaspiro[3.3]heptan-6-yl]oxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 172541385
(E)-N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxy-2-(4-piperazin-1-ylpiperidin-1-yl)phenyl]-4-piperidin-1-ylbut-2-enamide
CID 176856571

Frequently Asked Questions

What is the IUPAC name of N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline?
The IUPAC name of N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline (CID 174031136) is N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline.
What is the SMILES notation for N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline?
The canonical SMILES for N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline is C=N/C(Nc1ccccc1P(C)(C)=O)=C(/Cl)C=NCNc1cc(CC)c(N2CCCC(N3CCC(OCCC)CC3)CC2)cc1OC.
What is the InChIKey of N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline?
The InChIKey is ZLNRONXOBHIQPA-XYQWTKJMSA-N. The full InChI is InChI=1S/C36H54ClN6O3P/c1-7-22-46-29-16-20-42(21-17-29)28-12-11-18-43(19-15-28)33-24-34(45-4)32(23-27(33)8-2)40-26-39-25-30(37)36(38-3)41-31-13-9-10-14-35(31)47(5,6)44/h9-10,13-14,23-25,28-29,40-41H,3,7-8,11-12,15-22,26H2,1-2,4-6H3/b36-30-,39-25?.
What are the key properties of N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline?
N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline has a molecular weight of 685.29 g/mol, XLogP of 7.42, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[(E)-2-chloro-3-(2-dimethylphosphorylanilino)-3-(methylideneamino)prop-2-enylidene]amino]methyl]-5-ethyl-2-methoxy-4-[4-(4-propoxypiperidin-1-yl)azepan-1-yl]aniline is sourced from PubChem (CID 174031136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).