2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide

C39H52N8O4 — CID 163266017

IUPAC2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide
SMILESC=Nc1cc(Nc2ccc(NCCCCNc3cccc(C=O)c3C(=O)N(C)C(C=O)CCC(=O)NC)cc2)ccc1NCCN1CCCC1C
InChIInChI=1S/C39H52N8O4/c1-28-9-8-23-47(28)24-22-44-34-18-16-32(25-36(34)40-2)45-31-14-12-30(13-15-31)42-20-5-6-21-43-35-11-7-10-29(26-48)38(35)39(51)46(4)33(27-49)17-19-37(50)41-3/h7,10-16,18,25-28,33,42-45H,2,5-6,8-9,17,19-24H2,1,3-4H3,(H,41,50)
InChIKeyJGOVIGRVFYCRPM-UHFFFAOYSA-N
MW696.90 g/mol
LogP5.94
Rot. Bonds21

About 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide

2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide (PubChem CID 163266017) has the molecular formula C39H52N8O4 and a molecular weight of 696.90 g/mol. Its IUPAC name is 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide.

Molecular Properties

Compound Name2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide
PubChem CID163266017
Molecular FormulaC39H52N8O4
Molecular Weight696.90 g/mol
Exact Mass696.41
IUPAC Name2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide
SMILESC=Nc1cc(Nc2ccc(NCCCCNc3cccc(C=O)c3C(=O)N(C)C(C=O)CCC(=O)NC)cc2)ccc1NCCN1CCCC1C
InChIInChI=1S/C39H52N8O4/c1-28-9-8-23-47(28)24-22-44-34-18-16-32(25-36(34)40-2)45-31-14-12-30(13-15-31)42-20-5-6-21-43-35-11-7-10-29(26-48)38(35)39(51)46(4)33(27-49)17-19-37(50)41-3/h7,10-16,18,25-28,33,42-45H,2,5-6,8-9,17,19-24H2,1,3-4H3,(H,41,50)
InChIKeyJGOVIGRVFYCRPM-UHFFFAOYSA-N
XLogP5.94
TPSA147.27 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.90
LogP ≤ 55.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_B(3)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(methylideneamino)-N-[2-(2-methylpyrrolidin-1-yl)ethyl]aniline
CID 163266206
2-chloro-6-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
CID 62710949
7-[[2-[3-formyl-2-[methyl-[1-(methylamino)-1,5-dioxopentan-2-yl]carbamoyl]anilino]acetyl]amino]heptanoic acid
CID 167470955
N-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 175740538
N-(3-aminophenyl)-4-(2-methylpyrrolidin-1-yl)butanamide
CID 54881953
N-[4-(2-methylpiperidin-1-yl)butyl]-3-(2-nitroanilino)propanamide
CID 60516197
(3R)-N-(3-fluorophenyl)-3-[3-[2-[(2R)-2-methylpiperidin-1-yl]ethylamino]-3-oxopropyl]piperidine-1-carboxamide
CID 129422804
3-amino-N-[2-(2-methylpiperidin-1-yl)ethyl]benzamide
CID 119850953
methyl 3-[4-(2-methylpiperidin-1-yl)butylcarbamoyl]benzoate
CID 60516453
2-methyl-4-[3-(2-methylpiperidin-1-yl)propylamino]benzoic acid
CID 81273437
2-chloro-N-[2-(2-methylpyrrolidin-1-yl)ethyl]-3-(trifluoromethyl)benzamide
CID 143551121
4-[[2-formyl-6-[2-(3-piperazin-1-ylpropoxy)ethylsulfanyl]phenyl]methyl-methylamino]-N-methyl-5-oxopentanamide
CID 166921392

Frequently Asked Questions

What is the IUPAC name of 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide?
The IUPAC name of 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide (CID 163266017) is 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide.
What is the SMILES notation for 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide?
The canonical SMILES for 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide is C=Nc1cc(Nc2ccc(NCCCCNc3cccc(C=O)c3C(=O)N(C)C(C=O)CCC(=O)NC)cc2)ccc1NCCN1CCCC1C.
What is the InChIKey of 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide?
The InChIKey is JGOVIGRVFYCRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52N8O4/c1-28-9-8-23-47(28)24-22-44-34-18-16-32(25-36(34)40-2)45-31-14-12-30(13-15-31)42-20-5-6-21-43-35-11-7-10-29(26-48)38(35)39(51)46(4)33(27-49)17-19-37(50)41-3/h7,10-16,18,25-28,33,42-45H,2,5-6,8-9,17,19-24H2,1,3-4H3,(H,41,50).
What are the key properties of 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide?
2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide has a molecular weight of 696.90 g/mol, XLogP of 5.94, 21 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-6-[4-[4-[3-(methylideneamino)-4-[2-(2-methylpyrrolidin-1-yl)ethylamino]anilino]anilino]butylamino]benzamide is sourced from PubChem (CID 163266017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).