N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide

C20H29N3O3 — CID 18078815

IUPACN-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)C(C)C(=O)NC2(C#N)CCCCC2)cc1OC
InChIInChI=1S/C20H29N3O3/c1-15(19(24)22-20(14-21)10-6-5-7-11-20)23(2)13-16-8-9-17(25-3)18(12-16)26-4/h8-9,12,15H,5-7,10-11,13H2,1-4H3,(H,22,24)
InChIKeyCCWKETYTDZMEMU-UHFFFAOYSA-N
MW359.47 g/mol
LogP2.87
Rot. Bonds7

About N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide

N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide (PubChem CID 18078815) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide.

Molecular Properties

Compound NameN-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
PubChem CID18078815
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC NameN-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide
SMILESCOc1ccc(CN(C)C(C)C(=O)NC2(C#N)CCCCC2)cc1OC
InChIInChI=1S/C20H29N3O3/c1-15(19(24)22-20(14-21)10-6-5-7-11-20)23(2)13-16-8-9-17(25-3)18(12-16)26-4/h8-9,12,15H,5-7,10-11,13H2,1-4H3,(H,22,24)
InChIKeyCCWKETYTDZMEMU-UHFFFAOYSA-N
XLogP2.87
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1-cyanocyclohexyl)-2-[(6-methoxynaphthalen-2-yl)methyl-methylamino]propanamide
CID 18197675
N-(1-cyanocyclohexyl)-2-[methyl-[(4-propan-2-ylphenyl)methyl]amino]propanamide
CID 18083556
4-[[[1-[(1-cyanocyclohexyl)amino]-1-oxopropan-2-yl]-methylamino]methyl]-N-methylbenzamide
CID 55412402
2-[(2-chlorophenyl)methyl-methylamino]-N-(1-cyanocyclohexyl)propanamide
CID 18078808
methyl N-[(2S)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanoyl]carbamate
CID 8845343
N-(1-cyanocyclohexyl)-2-[methyl-[2-(2-methylphenoxy)ethyl]amino]propanamide
CID 18094775
2-(4-acetyl-2-methoxyphenoxy)-N-(1-cyanocyclohexyl)propanamide
CID 17474380
1-[(3,4-dimethoxyphenyl)methylamino]cyclopentane-1-carbonitrile
CID 28702708
(2R)-N-(1-cyanocyclohexyl)-2-[methyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]propanamide
CID 9050018
(2R)-2-[(4-ethoxy-3-methoxyphenyl)methyl-methylamino]-N-methylpropanamide
CID 8694700
N-(1-cyanocyclohexyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 60592214
(2R)-N-(1-cyanocyclohexyl)-2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 9362265

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide?
The IUPAC name of N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide (CID 18078815) is N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide.
What is the SMILES notation for N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide?
The canonical SMILES for N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide is COc1ccc(CN(C)C(C)C(=O)NC2(C#N)CCCCC2)cc1OC.
What is the InChIKey of N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide?
The InChIKey is CCWKETYTDZMEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-15(19(24)22-20(14-21)10-6-5-7-11-20)23(2)13-16-8-9-17(25-3)18(12-16)26-4/h8-9,12,15H,5-7,10-11,13H2,1-4H3,(H,22,24).
What are the key properties of N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide?
N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide has a molecular weight of 359.47 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclohexyl)-2-[(3,4-dimethoxyphenyl)methyl-methylamino]propanamide is sourced from PubChem (CID 18078815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).