N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane

C25H36ClN5O2 — CID 143766770

IUPACN-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane
SMILESCC.CNc1ccc(NCC(=O)N2CCCN(c3ccc(Cl)c(C)c3)CC2)cc1CNC=O
InChIInChI=1S/C23H30ClN5O2.C2H6/c1-17-12-20(5-6-21(17)24)28-8-3-9-29(11-10-28)23(31)15-27-19-4-7-22(25-2)18(13-19)14-26-16-30;1-2/h4-7,12-13,16,25,27H,3,8-11,14-15H2,1-2H3,(H,26,30);1-2H3
InChIKeyIVDDRHBHEYPHSN-UHFFFAOYSA-N
MW474.05 g/mol
LogP4.11
Rot. Bonds8

About N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane

N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane (PubChem CID 143766770) has the molecular formula C25H36ClN5O2 and a molecular weight of 474.05 g/mol. Its IUPAC name is N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane.

Molecular Properties

Compound NameN-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane
PubChem CID143766770
Molecular FormulaC25H36ClN5O2
Molecular Weight474.05 g/mol
Exact Mass473.26
IUPAC NameN-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane
SMILESCC.CNc1ccc(NCC(=O)N2CCCN(c3ccc(Cl)c(C)c3)CC2)cc1CNC=O
InChIInChI=1S/C23H30ClN5O2.C2H6/c1-17-12-20(5-6-21(17)24)28-8-3-9-29(11-10-28)23(31)15-27-19-4-7-22(25-2)18(13-19)14-26-16-30;1-2/h4-7,12-13,16,25,27H,3,8-11,14-15H2,1-2H3,(H,26,30);1-2H3
InChIKeyIVDDRHBHEYPHSN-UHFFFAOYSA-N
XLogP4.11
TPSA76.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.05
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-4-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004043
2-(3,4-dichloroanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 109002268
6-[[2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-oxoethyl]amino]-3H-furo[3,2-b]pyridin-2-one
CID 58467380
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-(3-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004018
2-(4-chloro-2-methylanilino)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 109004042
2-[2-[[2-[4-(4-chloro-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]-N-formyl-5-methylanilino]acetic acid
CID 143413504
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-2-(prop-2-enylamino)acetamide
CID 78912242
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-(4-ethylanilino)ethanone
CID 109004339
1-(4-butan-2-ylpiperazin-1-yl)-2-[4-(4-chloro-3-methylphenyl)piperazin-1-yl]ethanone
CID 57442936
N-[4-chloro-3-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]amino]phenyl]acetamide
CID 56514662
2-(4-chloro-3-fluoroanilino)-1-(4-methylpiperazin-1-yl)ethanone
CID 61470206

Frequently Asked Questions

What is the IUPAC name of N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane?
The IUPAC name of N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane (CID 143766770) is N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane.
What is the SMILES notation for N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane?
The canonical SMILES for N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane is CC.CNc1ccc(NCC(=O)N2CCCN(c3ccc(Cl)c(C)c3)CC2)cc1CNC=O.
What is the InChIKey of N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane?
The InChIKey is IVDDRHBHEYPHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN5O2.C2H6/c1-17-12-20(5-6-21(17)24)28-8-3-9-29(11-10-28)23(31)15-27-19-4-7-22(25-2)18(13-19)14-26-16-30;1-2/h4-7,12-13,16,25,27H,3,8-11,14-15H2,1-2H3,(H,26,30);1-2H3.
What are the key properties of N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane?
N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane has a molecular weight of 474.05 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[[2-[4-(4-chloro-3-methylphenyl)-1,4-diazepan-1-yl]-2-oxoethyl]amino]-2-(methylamino)phenyl]methyl]formamide;ethane is sourced from PubChem (CID 143766770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).