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

C23H28N2O3 — CID 95091269

IUPAC(3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCCCC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCc1ccc(C)cc1)CO2
InChIInChI=1S/C23H28N2O3/c1-3-4-5-22(26)25-20-10-11-21-18(13-20)12-19(15-28-21)23(27)24-14-17-8-6-16(2)7-9-17/h6-11,13,19H,3-5,12,14-15H2,1-2H3,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyYLHLSPWUDWVGJQ-IBGZPJMESA-N
MW380.49 g/mol
LogP3.99
Rot. Bonds7

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

(3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091269) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95091269
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCCCCC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCc1ccc(C)cc1)CO2
InChIInChI=1S/C23H28N2O3/c1-3-4-5-22(26)25-20-10-11-21-18(13-20)12-19(15-28-21)23(27)24-14-17-8-6-16(2)7-9-17/h6-11,13,19H,3-5,12,14-15H2,1-2H3,(H,24,27)(H,25,26)/t19-/m0/s1
InChIKeyYLHLSPWUDWVGJQ-IBGZPJMESA-N
XLogP3.99
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091270
N-[(4-methylphenyl)methyl]-6-(propanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123403
(3S)-6-(pentanoylamino)-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091271
6-chloro-N-[(4-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 17461192
6-acetamido-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123420
N-[(4-fluorophenyl)methyl]-6-(3-methylbutanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123375
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
(3S)-N-(3-methoxypropyl)-6-[(4-methylbenzoyl)amino]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091055
(3R)-6-chloro-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 25465679
6-ethoxy-N-[2-(4-methylphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 86962053
N-(4-methylphenyl)pentanamide
CID 3662375

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091269) is (3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is CCCCC(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCc1ccc(C)cc1)CO2.
What is the InChIKey of (3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is YLHLSPWUDWVGJQ-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O3/c1-3-4-5-22(26)25-20-10-11-21-18(13-20)12-19(15-28-21)23(27)24-14-17-8-6-16(2)7-9-17/h6-11,13,19H,3-5,12,14-15H2,1-2H3,(H,24,27)(H,25,26)/t19-/m0/s1.
What are the key properties of (3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 380.49 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-methylphenyl)methyl]-6-(pentanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).