4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide

C17H24N4O2 — CID 99703287

IUPAC4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)N[C@@H](C)CC#N)cc1
InChIInChI=1S/C17H24N4O2/c1-5-17(3,4)21-15(22)13-6-8-14(9-7-13)20-16(23)19-12(2)10-11-18/h6-9,12H,5,10H2,1-4H3,(H,21,22)(H2,19,20,23)/t12-/m0/s1
InChIKeyALSNKJFBVULETF-LBPRGKRZSA-N
MW316.41 g/mol
LogP3.03
Rot. Bonds6

About 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide

4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide (PubChem CID 99703287) has the molecular formula C17H24N4O2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide.

Molecular Properties

Compound Name4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide
PubChem CID99703287
Molecular FormulaC17H24N4O2
Molecular Weight316.41 g/mol
Exact Mass316.19
IUPAC Name4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide
SMILESCCC(C)(C)NC(=O)c1ccc(NC(=O)N[C@@H](C)CC#N)cc1
InChIInChI=1S/C17H24N4O2/c1-5-17(3,4)21-15(22)13-6-8-14(9-7-13)20-16(23)19-12(2)10-11-18/h6-9,12H,5,10H2,1-4H3,(H,21,22)(H2,19,20,23)/t12-/m0/s1
InChIKeyALSNKJFBVULETF-LBPRGKRZSA-N
XLogP3.03
TPSA94.02 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1-cyanopropan-2-yl)-3-(4-fluorophenyl)urea
CID 62089411
2-methyl-3-[4-(2-methylbutan-2-ylcarbamoyl)anilino]-3-oxopropanoic acid
CID 122065354
4-[(2-aminoacetyl)amino]-N-(2-methylbutan-2-yl)benzamide
CID 119297460
4-amino-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]benzamide
CID 119738238
4-[(3-amino-2-methyl-3-phenylpropanoyl)amino]-N-(2-methylbutan-2-yl)benzamide
CID 119738242
1-(3-acetylphenyl)-3-(1-cyanopropan-2-yl)urea
CID 62093530
4-[3-(4-fluorophenyl)butanoylamino]-N-(2-methylbutan-2-yl)benzamide
CID 55920082
3,5-dimethoxy-N-[3-methyl-1-[4-(2-methylbutan-2-ylcarbamoyl)anilino]-1-oxobutan-2-yl]benzamide
CID 55891573
4-[[(E)-3-(2-cyanophenyl)prop-2-enoyl]amino]-N-(2-methylbutan-2-yl)benzamide
CID 55892218
3-[[4-(2-methylbutan-2-ylcarbamoyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 56797500
N-(2-methylbutan-2-yl)-4-propan-2-yloxybenzamide
CID 56920644
N-butan-2-yl-4-(5-methylhexan-2-ylcarbamoylamino)benzamide
CID 60569862

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide?
The IUPAC name of 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide (CID 99703287) is 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide.
What is the SMILES notation for 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide?
The canonical SMILES for 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide is CCC(C)(C)NC(=O)c1ccc(NC(=O)N[C@@H](C)CC#N)cc1.
What is the InChIKey of 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide?
The InChIKey is ALSNKJFBVULETF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-5-17(3,4)21-15(22)13-6-8-14(9-7-13)20-16(23)19-12(2)10-11-18/h6-9,12H,5,10H2,1-4H3,(H,21,22)(H2,19,20,23)/t12-/m0/s1.
What are the key properties of 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide?
4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide has a molecular weight of 316.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-cyanopropan-2-yl]carbamoylamino]-N-(2-methylbutan-2-yl)benzamide is sourced from PubChem (CID 99703287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).