(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide

C20H21ClN2O4 — CID 95091521

IUPAC(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1COc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C20H21ClN2O4/c1-26-9-8-22-19(24)15-10-14-11-17(6-7-18(14)27-12-15)23-20(25)13-2-4-16(21)5-3-13/h2-7,11,15H,8-10,12H2,1H3,(H,22,24)(H,23,25)/t15-/m0/s1
InChIKeyYDSDUHQQBJOUEF-HNNXBMFYSA-N
MW388.85 g/mol
LogP2.91
Rot. Bonds6

About (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide

(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide (PubChem CID 95091521) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
PubChem CID95091521
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide
SMILESCOCCNC(=O)[C@@H]1COc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1
InChIInChI=1S/C20H21ClN2O4/c1-26-9-8-22-19(24)15-10-14-11-17(6-7-18(14)27-12-15)23-20(25)13-2-4-16(21)5-3-13/h2-7,11,15H,8-10,12H2,1H3,(H,22,24)(H,23,25)/t15-/m0/s1
InChIKeyYDSDUHQQBJOUEF-HNNXBMFYSA-N
XLogP2.91
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 52.91
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)-N-(3-methoxypropyl)-6-[(4-methylbenzoyl)amino]-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091055
(3S)-N-(2-methoxyethyl)-6-(2-methylpropanoylamino)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091237
(3R)-6-[(4-chlorobenzoyl)amino]-N-cyclopropyl-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091533
(3R)-6-[(4-chlorobenzoyl)amino]-N-(4-methylcyclohexyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091522
(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
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648995
(3S)-6-chloro-N-[4-(methylcarbamoyl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9091469
(3S)-6-[(4-fluorobenzoyl)amino]-N-(3-phenylpropyl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091127
(3S)-6-[(4-fluorobenzoyl)amino]-N-propan-2-yl-3,4-dihydro-2H-chromene-3-carboxamide
CID 95091102
N-[4-(tert-butylcarbamoyl)phenyl]-6-chloro-3,4-dihydro-2H-chromene-3-carboxamide
CID 46540201

Frequently Asked Questions

What is the IUPAC name of (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The IUPAC name of (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide (CID 95091521) is (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide.
What is the SMILES notation for (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The canonical SMILES for (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide is COCCNC(=O)[C@@H]1COc2ccc(NC(=O)c3ccc(Cl)cc3)cc2C1.
What is the InChIKey of (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
The InChIKey is YDSDUHQQBJOUEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-26-9-8-22-19(24)15-10-14-11-17(6-7-18(14)27-12-15)23-20(25)13-2-4-16(21)5-3-13/h2-7,11,15H,8-10,12H2,1H3,(H,22,24)(H,23,25)/t15-/m0/s1.
What are the key properties of (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide?
(3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide has a molecular weight of 388.85 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-[(4-chlorobenzoyl)amino]-N-(2-methoxyethyl)-3,4-dihydro-2H-chromene-3-carboxamide is sourced from PubChem (CID 95091521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).