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

C17H24N2O4 — CID 95091237

IUPAC(3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1COc2ccc(NC(=O)C(C)C)cc2C1
InChIInChI=1S/C17H24N2O4/c1-11(2)16(20)19-14-4-5-15-12(9-14)8-13(10-23-15)17(21)18-6-7-22-3/h4-5,9,11,13H,6-8,10H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyWISMOYNQFQZJSO-ZDUSSCGKSA-N
MW320.39 g/mol
LogP1.59
Rot. Bonds6

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

(3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091237) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is (3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95091237
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name(3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1COc2ccc(NC(=O)C(C)C)cc2C1
InChIInChI=1S/C17H24N2O4/c1-11(2)16(20)19-14-4-5-15-12(9-14)8-13(10-23-15)17(21)18-6-7-22-3/h4-5,9,11,13H,6-8,10H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1
InChIKeyWISMOYNQFQZJSO-ZDUSSCGKSA-N
XLogP1.59
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-[(4-fluorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 53123288
(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091521
(3S)-N-(cyclohexylmethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091251
(3S)-N-(3-methoxypropyl)-6-[(4-methylbenzoyl)amino]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091055
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648995
(3R)-6-benzamido-N-(3-methylbutyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091374
6-chloro-N-[3-(2-methylpropanoylamino)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 55609725
methyl 2-[[(3R)-6-(butanoylamino)-3,4-dihydro-2H-chromene-3-carbonyl]amino]acetate
CID 95091078
(3R)-6-(3-methylbutanoylamino)-N-[(2-methylphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091285
(3S)-6-[(4-methoxybenzoyl)amino]-N-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091455
6-methoxy-N-propyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 22578230
6-chloro-N-[2-(2-methoxyphenyl)ethyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 46684270

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091237) is (3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is COCCNC(=O)[C@@H]1COc2ccc(NC(=O)C(C)C)cc2C1.
What is the InChIKey of (3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is WISMOYNQFQZJSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-11(2)16(20)19-14-4-5-15-12(9-14)8-13(10-23-15)17(21)18-6-7-22-3/h4-5,9,11,13H,6-8,10H2,1-3H3,(H,18,21)(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 320.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).