(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

C23H28N2O3 — CID 95091285

IUPAC(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1COc2ccc(NC(=O)CC(C)C)cc2C1
InChIInChI=1S/C23H28N2O3/c1-15(2)10-22(26)25-20-8-9-21-18(12-20)11-19(14-28-21)23(27)24-13-17-7-5-4-6-16(17)3/h4-9,12,15,19H,10-11,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyXJHJWJNGTSXYEP-LJQANCHMSA-N
MW380.49 g/mol
LogP3.85
Rot. Bonds6

About (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide

(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091285) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95091285
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCc1ccccc1CNC(=O)[C@H]1COc2ccc(NC(=O)CC(C)C)cc2C1
InChIInChI=1S/C23H28N2O3/c1-15(2)10-22(26)25-20-8-9-21-18(12-20)11-19(14-28-21)23(27)24-13-17-7-5-4-6-16(17)3/h4-9,12,15,19H,10-11,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19-/m1/s1
InChIKeyXJHJWJNGTSXYEP-LJQANCHMSA-N
XLogP3.85
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123375
(3S)-6-chloro-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9092926
N-[(4-methylphenyl)methyl]-6-(propanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123403
(3R)-6-benzamido-N-(3-methylbutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091374
(3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091237
(3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091251
(3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091269
(3R)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091270
(3R)-N-[(2,5-dimethoxyphenyl)methyl]-6-(phenylcarbamoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 92880598
6-acetamido-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123420
methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate
CID 95091078
(3R)-6-(pentanoylamino)-N-[(2S)-4-phenylbutan-2-yl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091266

Frequently Asked Questions

What is the IUPAC name of (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091285) is (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is Cc1ccccc1CNC(=O)[C@H]1COc2ccc(NC(=O)CC(C)C)cc2C1.
What is the InChIKey of (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is XJHJWJNGTSXYEP-LJQANCHMSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-15(2)10-22(26)25-20-8-9-21-18(12-20)11-19(14-28-21)23(27)24-13-17-7-5-4-6-16(17)3/h4-9,12,15,19H,10-11,13-14H2,1-3H3,(H,24,27)(H,25,26)/t19-/m1/s1.
What are the key properties of (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide?
(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).