N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide

C16H20N4O2 — CID 95975285

IUPACN-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)NC[C@H](C)C#N
InChIInChI=1S/C16H20N4O2/c1-10(8-17)9-18-16(22)20-14-7-13(6-3-11(14)2)19-15(21)12-4-5-12/h3,6-7,10,12H,4-5,9H2,1-2H3,(H,19,21)(H2,18,20,22)/t10-/m1/s1
InChIKeyVLGBYECCTMLUGW-SNVBAGLBSA-N
MW300.36 g/mol
LogP2.62
Rot. Bonds5

About N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide

N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide (PubChem CID 95975285) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide
PubChem CID95975285
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC NameN-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide
SMILESCc1ccc(NC(=O)C2CC2)cc1NC(=O)NC[C@H](C)C#N
InChIInChI=1S/C16H20N4O2/c1-10(8-17)9-18-16(22)20-14-7-13(6-3-11(14)2)19-15(21)12-4-5-12/h3,6-7,10,12H,4-5,9H2,1-2H3,(H,19,21)(H2,18,20,22)/t10-/m1/s1
InChIKeyVLGBYECCTMLUGW-SNVBAGLBSA-N
XLogP2.62
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-methyl-3-[[(2S)-3-methylbutan-2-yl]carbamoylamino]phenyl]cyclopropanecarboxamide
CID 94692031
N-[3-(3,3-diphenylpropylcarbamoylamino)-4-methylphenyl]cyclopropanecarboxamide
CID 55742072
N-[3-[[2-(dimethylamino)-2-thiophen-3-ylethyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide
CID 47041698
N-[3-(2-aminopentanoylamino)-4-methylphenyl]cyclopropanecarboxamide;hydrochloride
CID 119290704
N-[3-[[(2S)-2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide
CID 52521347
N-[4-methyl-3-(piperidin-4-ylmethylcarbamoylamino)phenyl]cyclopentanecarboxamide
CID 118785519
4-N-(3-chloro-4-methylphenyl)-1-N-(2-methylpropyl)cyclohexane-1,4-dicarboxamide
CID 109145328
1-(4-bromophenyl)-3-[(2R)-2-cyanopropyl]urea
CID 95975275
N-(5-acetamido-2-methylphenyl)cyclopentanecarboxamide
CID 46455101
4-[[3-(2,2-dimethylpropanoylamino)-4-methylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 120673576
N-[4-[5-(cyclopropanecarbonylamino)-2-methylanilino]-4-oxobutan-2-yl]benzamide
CID 46478274
N-[3-[(3-amino-3-phenylpropanoyl)amino]-4-methylphenyl]cyclopropanecarboxamide
CID 119949945

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide (CID 95975285) is N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide is Cc1ccc(NC(=O)C2CC2)cc1NC(=O)NC[C@H](C)C#N.
What is the InChIKey of N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide?
The InChIKey is VLGBYECCTMLUGW-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-10(8-17)9-18-16(22)20-14-7-13(6-3-11(14)2)19-15(21)12-4-5-12/h3,6-7,10,12H,4-5,9H2,1-2H3,(H,19,21)(H2,18,20,22)/t10-/m1/s1.
What are the key properties of N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide?
N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide has a molecular weight of 300.36 g/mol, XLogP of 2.62, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(2S)-2-cyanopropyl]carbamoylamino]-4-methylphenyl]cyclopropanecarboxamide is sourced from PubChem (CID 95975285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).