N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide

C18H27N3O3 — CID 95266898

IUPACN-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(NC(=O)NC[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C18H27N3O3/c1-4-13(3)20-17(22)14-7-8-16(12(2)10-14)21-18(23)19-11-15-6-5-9-24-15/h7-8,10,13,15H,4-6,9,11H2,1-3H3,(H,20,22)(H2,19,21,23)/t13-,15+/m1/s1
InChIKeyLHAQFPWCOVSEOK-HIFRSBDPSA-N
MW333.43 g/mol
LogP2.82
Rot. Bonds6

About N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide

N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide (PubChem CID 95266898) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide.

Molecular Properties

Compound NameN-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide
PubChem CID95266898
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC NameN-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide
SMILESCC[C@@H](C)NC(=O)c1ccc(NC(=O)NC[C@@H]2CCCO2)c(C)c1
InChIInChI=1S/C18H27N3O3/c1-4-13(3)20-17(22)14-7-8-16(12(2)10-14)21-18(23)19-11-15-6-5-9-24-15/h7-8,10,13,15H,4-6,9,11H2,1-3H3,(H,20,22)(H2,19,21,23)/t13-,15+/m1/s1
InChIKeyLHAQFPWCOVSEOK-HIFRSBDPSA-N
XLogP2.82
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2S)-butan-2-yl]-3-methyl-4-[[(2R)-oxolan-2-yl]methylcarbamoylamino]benzamide
CID 95266901
N-butan-2-yl-3-methyl-4-[3-(oxan-2-yl)propanoylamino]benzamide
CID 56786530
1-(2,4-dimethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 6467733
1-(4-ethoxy-2-methylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 47264843
4-(oxolan-2-ylmethylcarbamoylamino)-N-propan-2-ylbenzamide
CID 17180641
4-amino-3-methyl-N-(oxolan-2-ylmethyl)benzamide
CID 16789376
4-(1,4-dioxan-2-ylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61209023
1-(2-ethylphenyl)-3-(oxolan-2-ylmethyl)urea
CID 3764609
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378
N'-butan-2-yl-N-(oxolan-2-ylmethyl)oxamide
CID 3149550
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
4-(cyclobutylmethylcarbamoylamino)-3-methylbenzoic acid
CID 61198174

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide?
The IUPAC name of N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide (CID 95266898) is N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide.
What is the SMILES notation for N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide?
The canonical SMILES for N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide is CC[C@@H](C)NC(=O)c1ccc(NC(=O)NC[C@@H]2CCCO2)c(C)c1.
What is the InChIKey of N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide?
The InChIKey is LHAQFPWCOVSEOK-HIFRSBDPSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-4-13(3)20-17(22)14-7-8-16(12(2)10-14)21-18(23)19-11-15-6-5-9-24-15/h7-8,10,13,15H,4-6,9,11H2,1-3H3,(H,20,22)(H2,19,21,23)/t13-,15+/m1/s1.
What are the key properties of N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide?
N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide has a molecular weight of 333.43 g/mol, XLogP of 2.82, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-butan-2-yl]-3-methyl-4-[[(2S)-oxolan-2-yl]methylcarbamoylamino]benzamide is sourced from PubChem (CID 95266898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).