(3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide

C21H30N2O3 — CID 95091251

IUPAC(3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCC1CCCCC1)CO2
InChIInChI=1S/C21H30N2O3/c1-14(2)20(24)23-18-8-9-19-16(11-18)10-17(13-26-19)21(25)22-12-15-6-4-3-5-7-15/h8-9,11,14-15,17H,3-7,10,12-13H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyAPSDWUGMJNODSW-KRWDZBQOSA-N
MW358.48 g/mol
LogP3.53
Rot. Bonds5

About (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091251) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95091251
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Name(3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCC(C)C(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCC1CCCCC1)CO2
InChIInChI=1S/C21H30N2O3/c1-14(2)20(24)23-18-8-9-19-16(11-18)10-17(13-26-19)21(25)22-12-15-6-4-3-5-7-15/h8-9,11,14-15,17H,3-7,10,12-13H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1
InChIKeyAPSDWUGMJNODSW-KRWDZBQOSA-N
XLogP3.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091237
6-chloro-N-[3-(2-methylpropanoylamino)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55609725
(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091285
N-(cyclopropylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 175826677
6-chloro-N-(piperidin-3-ylmethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 119459981
6-(cyclohexylcarbamoylamino)-N-prop-2-enyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 46379866
(3S)-6-(cyclohexylcarbamoylamino)-N-prop-2-enyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 92880603
N-cycloheptyl-6-(2,2-dimethylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123408
methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate
CID 95091078
(3R)-6-benzamido-N-(3-methylbutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091374
(3S)-6-[(4-methoxybenzoyl)amino]-N-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091455
6-acetamido-N-[(4-fluorophenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123420

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091251) is (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is CC(C)C(=O)Nc1ccc2c(c1)C[C@H](C(=O)NCC1CCCCC1)CO2.
What is the InChIKey of (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is APSDWUGMJNODSW-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14(2)20(24)23-18-8-9-19-16(11-18)10-17(13-26-19)21(25)22-12-15-6-4-3-5-7-15/h8-9,11,14-15,17H,3-7,10,12-13H2,1-2H3,(H,22,25)(H,23,24)/t17-/m0/s1.
What are the key properties of (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 358.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).