N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide

C21H31N3O — CID 18083556

IUPACN-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
SMILESCC(C)c1ccc(CN(C)C(C)C(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C21H31N3O/c1-16(2)19-10-8-18(9-11-19)14-24(4)17(3)20(25)23-21(15-22)12-6-5-7-13-21/h8-11,16-17H,5-7,12-14H2,1-4H3,(H,23,25)
InChIKeyIPHRFPFNUXOZCT-UHFFFAOYSA-N
MW341.50 g/mol
LogP3.97
Rot. Bonds6

About N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide

N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide (PubChem CID 18083556) has the molecular formula C21H31N3O and a molecular weight of 341.50 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
PubChem CID18083556
Molecular FormulaC21H31N3O
Molecular Weight341.50 g/mol
Exact Mass341.25
IUPAC NameN-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
SMILESCC(C)c1ccc(CN(C)C(C)C(=O)NC2(C#N)CCCCC2)cc1
InChIInChI=1S/C21H31N3O/c1-16(2)19-10-8-18(9-11-19)14-24(4)17(3)20(25)23-21(15-22)12-6-5-7-13-21/h8-11,16-17H,5-7,12-14H2,1-4H3,(H,23,25)
InChIKeyIPHRFPFNUXOZCT-UHFFFAOYSA-N
XLogP3.97
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
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2-[(2-chlorophenyl)methyl-methylamino]-N-(1-cyanocyclohexyl)propanamide
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N-(1-cyanocyclohexyl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanamide
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CID 36932366
N-(1-cyanocyclohexyl)-N-methyl-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18281034
N-(1-cyanocyclohexyl)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
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(2R)-N-(1-cyanocyclohexyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
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(2S)-2-[(4-chlorophenyl)methylsulfanyl]-N-(1-cyanocyclohexyl)propanamide
CID 8544965
2-[[(1R)-1-(4-chlorophenyl)ethyl]-methylamino]-N-(1-cyanocyclopentyl)acetamide
CID 95934995
[(1R)-1-(4-chlorophenyl)ethyl]-[(2S)-1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]azanium
CID 9334887
2-bromo-N-(1-cyanocycloheptyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide (CID 18083556) is N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide is CC(C)c1ccc(CN(C)C(C)C(=O)NC2(C#N)CCCCC2)cc1.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide?
The InChIKey is IPHRFPFNUXOZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O/c1-16(2)19-10-8-18(9-11-19)14-24(4)17(3)20(25)23-21(15-22)12-6-5-7-13-21/h8-11,16-17H,5-7,12-14H2,1-4H3,(H,23,25).
What are the key properties of N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide?
N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide has a molecular weight of 341.50 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 18083556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).