4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide

C20H28N4O2 — CID 55412402

IUPAC4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(C)C(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H28N4O2/c1-15(18(25)23-20(14-21)11-5-4-6-12-20)24(3)13-16-7-9-17(10-8-16)19(26)22-2/h7-10,15H,4-6,11-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyVNSKXQKFFLIYMI-UHFFFAOYSA-N
MW356.47 g/mol
LogP2.21
Rot. Bonds6

About 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide

4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide (PubChem CID 55412402) has the molecular formula C20H28N4O2 and a molecular weight of 356.47 g/mol. Its IUPAC name is 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
PubChem CID55412402
Molecular FormulaC20H28N4O2
Molecular Weight356.47 g/mol
Exact Mass356.22
IUPAC Name4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
SMILESCNC(=O)c1ccc(CN(C)C(C)C(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C20H28N4O2/c1-15(18(25)23-20(14-21)11-5-4-6-12-20)24(3)13-16-7-9-17(10-8-16)19(26)22-2/h7-10,15H,4-6,11-13H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyVNSKXQKFFLIYMI-UHFFFAOYSA-N
XLogP2.21
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18083556
N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
CID 18078815
N-(1-cyanocyclohexyl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanamide
CID 18197675
2-[(2-chlorophenyl)methyl-methylamino]-N-(1-cyanocyclohexyl)propanamide
CID 18078808
N-(1-cyanocyclohexyl)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
CID 18094775
(2R)-N-(1-cyanocyclohexyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9050018
N-(1-cyanocycloheptyl)-4-(dimethylamino)benzamide
CID 60966830
N-(1-cyanocyclopentyl)-4-(dimethylamino)benzamide
CID 60704670
[(2R)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8524931
(2S)-2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 95125483
2-[(4-acetylphenyl)methyl-methylamino]-N-methylpropanamide
CID 50960177
N-(1-cyanocyclohexyl)-4-hydroxybenzamide
CID 60717123

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide (CID 55412402) is 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide is CNC(=O)c1ccc(CN(C)C(C)C(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide?
The InChIKey is VNSKXQKFFLIYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2/c1-15(18(25)23-20(14-21)11-5-4-6-12-20)24(3)13-16-7-9-17(10-8-16)19(26)22-2/h7-10,15H,4-6,11-13H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide?
4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide has a molecular weight of 356.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 55412402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).