N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide

C23H22N4O2 — CID 87927641

IUPACN-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
SMILESCc1ccccc1NC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC#N
InChIInChI=1S/C23H22N4O2/c1-16-6-2-5-9-20(16)26-23(29)27-21(22(28)25-13-12-24)15-17-10-11-18-7-3-4-8-19(18)14-17/h2-11,14,21H,13,15H2,1H3,(H,25,28)(H2,26,27,29)
InChIKeyWHRDTEGCUIIISU-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.52
Rot. Bonds6

About N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide

N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide (PubChem CID 87927641) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide.

Molecular Properties

Compound NameN-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
PubChem CID87927641
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide
SMILESCc1ccccc1NC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC#N
InChIInChI=1S/C23H22N4O2/c1-16-6-2-5-9-20(16)26-23(29)27-21(22(28)25-13-12-24)15-17-10-11-18-7-3-4-8-19(18)14-17/h2-11,14,21H,13,15H2,1H3,(H,25,28)(H2,26,27,29)
InChIKeyWHRDTEGCUIIISU-UHFFFAOYSA-N
XLogP3.52
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl N-[1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 87927155
2-[[(2S)-1-(cyanomethylamino)-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamoyl]benzoic acid
CID 58752372
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-(phenylcarbamothioylamino)propanamide
CID 87927236
N-(cyanomethyl)-2-[(4-cyanophenyl)carbamoylamino]-3-phenylpropanamide
CID 87927842
2-(benzylcarbamoylamino)-N-(cyanomethyl)-3-phenylpropanamide
CID 87927353
(2S)-N-(cyanomethyl)-3-cyclohexyl-2-(naphthalen-2-ylcarbamoylamino)propanamide
CID 23383129
methyl (2R)-2-[(4-benzoylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanoate
CID 149490898
N-(2-cyanoethyl)-3-naphthalen-2-yl-2-[[4-(2,2,2-trifluoroethyl)phenyl]carbamothioylamino]propanamide
CID 87927206
2-[(2-methylphenyl)carbamoylamino]-3-methylsulfanylpropanoic acid
CID 23018524
N-[3-(3,4-dihydroxyphenyl)-1-(2-methylanilino)-1-oxopropan-2-yl]benzamide
CID 118296421
3-(1-benzothiophen-3-yl)-N-(cyanomethyl)-2-[(2,6-dimethylphenyl)carbamoylamino]propanamide
CID 87927479
N-(cyanomethyl)-2-(2,3-dihydro-1H-inden-5-ylcarbamoylamino)-3-(4-hydroxyphenyl)propanamide
CID 87926841

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide?
The IUPAC name of N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide (CID 87927641) is N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide.
What is the SMILES notation for N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide?
The canonical SMILES for N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide is Cc1ccccc1NC(=O)NC(Cc1ccc2ccccc2c1)C(=O)NCC#N.
What is the InChIKey of N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide?
The InChIKey is WHRDTEGCUIIISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-16-6-2-5-9-20(16)26-23(29)27-21(22(28)25-13-12-24)15-17-10-11-18-7-3-4-8-19(18)14-17/h2-11,14,21H,13,15H2,1H3,(H,25,28)(H2,26,27,29).
What are the key properties of N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide?
N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide has a molecular weight of 386.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-2-[(2-methylphenyl)carbamoylamino]-3-naphthalen-2-ylpropanamide is sourced from PubChem (CID 87927641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).