N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide

C20H28N4O — CID 163750506

IUPACN-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide
SMILESCC1CCCCC1CCC(=O)Nc1ccc(/N=C/N(C)C)c(C#N)c1
InChIInChI=1S/C20H28N4O/c1-15-6-4-5-7-16(15)8-11-20(25)23-18-9-10-19(17(12-18)13-21)22-14-24(2)3/h9-10,12,14-16H,4-8,11H2,1-3H3,(H,23,25)/b22-14+
InChIKeyLPOWANKYGHEQEB-HYARGMPZSA-N
MW340.47 g/mol
LogP4.32
Rot. Bonds6

About N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide

N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide (PubChem CID 163750506) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide.

Molecular Properties

Compound NameN-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide
PubChem CID163750506
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC NameN-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide
SMILESCC1CCCCC1CCC(=O)Nc1ccc(/N=C/N(C)C)c(C#N)c1
InChIInChI=1S/C20H28N4O/c1-15-6-4-5-7-16(15)8-11-20(25)23-18-9-10-19(17(12-18)13-21)22-14-24(2)3/h9-10,12,14-16H,4-8,11H2,1-3H3,(H,23,25)/b22-14+
InChIKeyLPOWANKYGHEQEB-HYARGMPZSA-N
XLogP4.32
TPSA68.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(cyclopropylmethyl)urea
CID 137376594
1-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(methylamino)urea
CID 143466051
N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]morpholine-2-carboxamide
CID 175306291
3-[[3-cyano-4-(dimethylaminomethylideneamino)phenyl]carbamoyl]pentan-3-yl dihydrogen phosphate
CID 175431765
N'-[2-cyano-4-[(4-methyl-4,5-dihydro-1,3-oxazol-2-yl)amino]phenyl]-N,N-dimethylmethanimidamide
CID 137376678
tert-butyl 3-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]morpholine-4-carboxylate
CID 155660833
tert-butyl 2-[(E)-3-[3-cyano-4-(dimethylaminomethylideneamino)anilino]-3-oxoprop-1-enyl]pyrrole-1-carboxylate
CID 155660828
N-(3,4-dicyanophenyl)-3-piperidin-3-ylpropanamide
CID 107790601
N'-(2-cyano-4-iodophenyl)-N,N-dimethylmethanimidamide
CID 53375374
N-(4-cyanophenyl)-4-[cyclopropyl(methyl)amino]butanamide
CID 43264950
N-(3,4-dicyanophenyl)pentanamide
CID 113240271
N-(4-cyanophenyl)-2-[cyclopropyl(methyl)amino]acetamide
CID 43243615

Frequently Asked Questions

What is the IUPAC name of N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide?
The IUPAC name of N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide (CID 163750506) is N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide.
What is the SMILES notation for N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide?
The canonical SMILES for N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide is CC1CCCCC1CCC(=O)Nc1ccc(/N=C/N(C)C)c(C#N)c1.
What is the InChIKey of N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide?
The InChIKey is LPOWANKYGHEQEB-HYARGMPZSA-N. The full InChI is InChI=1S/C20H28N4O/c1-15-6-4-5-7-16(15)8-11-20(25)23-18-9-10-19(17(12-18)13-21)22-14-24(2)3/h9-10,12,14-16H,4-8,11H2,1-3H3,(H,23,25)/b22-14+.
What are the key properties of N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide?
N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide has a molecular weight of 340.47 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyano-4-(dimethylaminomethylideneamino)phenyl]-3-(2-methylcyclohexyl)propanamide is sourced from PubChem (CID 163750506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).