4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide

C14H18N4O2 — CID 94205574

IUPAC4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide
SMILESCCN(C[C@H](C)C#N)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H18N4O2/c1-3-18(9-10(2)8-15)14(20)17-12-6-4-11(5-7-12)13(16)19/h4-7,10H,3,9H2,1-2H3,(H2,16,19)(H,17,20)/t10-/m1/s1
InChIKeySZMSKNKSGQUZPV-SNVBAGLBSA-N
MW274.32 g/mol
LogP1.80
Rot. Bonds5

About 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide

4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide (PubChem CID 94205574) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide.

Molecular Properties

Compound Name4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide
PubChem CID94205574
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide
SMILESCCN(C[C@H](C)C#N)C(=O)Nc1ccc(C(N)=O)cc1
InChIInChI=1S/C14H18N4O2/c1-3-18(9-10(2)8-15)14(20)17-12-6-4-11(5-7-12)13(16)19/h4-7,10H,3,9H2,1-2H3,(H2,16,19)(H,17,20)/t10-/m1/s1
InChIKeySZMSKNKSGQUZPV-SNVBAGLBSA-N
XLogP1.80
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-cyanopropyl)-N-ethyl-4-hydrazinylbenzamide
CID 62248085
2-bromo-5-[[2-cyanopropyl(ethyl)carbamoyl]amino]benzoic acid
CID 115296818
5-[[2-cyanopropyl(ethyl)carbamoyl]amino]pyridine-3-carboxylic acid
CID 63157995
1-[(2R)-2-cyanopropyl]-1-ethyl-3-[3-(1-methyl-1,2,4-triazol-3-yl)phenyl]urea
CID 99715508
1-[(2R)-2-cyanopropyl]-1-ethyl-3-[4-[(2S)-2-methylmorpholin-4-yl]phenyl]urea
CID 100839373
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
3-tert-butyl-1-(2-cyanopropyl)-1-ethylurea
CID 55028671
3-[(3-carbamoylphenyl)carbamoyl-ethylamino]-2-methylpropanoic acid
CID 107809460
3-(4-chlorophenyl)-1-ethyl-1-[(2R)-2-hydroxypropyl]urea
CID 94777007
N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
CID 113358258
4-[(N'-ethylcarbamimidoyl)amino]benzamide
CID 62380720
3-[ethyl-[(4-fluorophenyl)carbamoyl]amino]-2-methylpropanoic acid
CID 62828090

Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide?
The IUPAC name of 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide (CID 94205574) is 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide.
What is the SMILES notation for 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide?
The canonical SMILES for 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide is CCN(C[C@H](C)C#N)C(=O)Nc1ccc(C(N)=O)cc1.
What is the InChIKey of 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide?
The InChIKey is SZMSKNKSGQUZPV-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-3-18(9-10(2)8-15)14(20)17-12-6-4-11(5-7-12)13(16)19/h4-7,10H,3,9H2,1-2H3,(H2,16,19)(H,17,20)/t10-/m1/s1.
What are the key properties of 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide?
4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide has a molecular weight of 274.32 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S)-2-cyanopropyl]-ethylcarbamoyl]amino]benzamide is sourced from PubChem (CID 94205574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).