N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide

C23H23ClN2O6 — CID 3430617

IUPACN-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
SMILESCc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)N(C)Cc3ccccc3)ccc12
InChIInChI=1S/C23H23ClN2O6/c1-14-17-9-8-16(10-19(17)32-23(30)21(14)24)31-13-20(28)25-18(12-27)22(29)26(2)11-15-6-4-3-5-7-15/h3-10,18,27H,11-13H2,1-2H3,(H,25,28)
InChIKeyPVFBKFAFPZUUQS-UHFFFAOYSA-N
MW458.90 g/mol
LogP2.27
Rot. Bonds8

About N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide

N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide (PubChem CID 3430617) has the molecular formula C23H23ClN2O6 and a molecular weight of 458.90 g/mol. Its IUPAC name is N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide.

Molecular Properties

Compound NameN-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
PubChem CID3430617
Molecular FormulaC23H23ClN2O6
Molecular Weight458.90 g/mol
Exact Mass458.12
IUPAC NameN-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
SMILESCc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)N(C)Cc3ccccc3)ccc12
InChIInChI=1S/C23H23ClN2O6/c1-14-17-9-8-16(10-19(17)32-23(30)21(14)24)31-13-20(28)25-18(12-27)22(29)26(2)11-15-6-4-3-5-7-15/h3-10,18,27H,11-13H2,1-2H3,(H,25,28)
InChIKeyPVFBKFAFPZUUQS-UHFFFAOYSA-N
XLogP2.27
TPSA109.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.90
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide
CID 6724288
2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-N-cyclopentyl-3-hydroxypropanamide
CID 4085923
N-(2-bicyclo[2.2.1]heptanyl)-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxypropanamide
CID 4133859
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-oxo-1-(1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl)propan-2-yl]acetamide
CID 4227978
2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2R)-3-oxo-1-phenylbutan-2-yl]acetamide
CID 7967936
(2R)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 92509236
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoic acid
CID 906552
2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-[3-hydroxy-1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 3699668
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
[(2S)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 8858747
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999
(2S)-2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylbutanoate
CID 7082355

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide?
The IUPAC name of N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide (CID 3430617) is N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide.
What is the SMILES notation for N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide?
The canonical SMILES for N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide is Cc1c(Cl)c(=O)oc2cc(OCC(=O)NC(CO)C(=O)N(C)Cc3ccccc3)ccc12.
What is the InChIKey of N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide?
The InChIKey is PVFBKFAFPZUUQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O6/c1-14-17-9-8-16(10-19(17)32-23(30)21(14)24)31-13-20(28)25-18(12-27)22(29)26(2)11-15-6-4-3-5-7-15/h3-10,18,27H,11-13H2,1-2H3,(H,25,28).
What are the key properties of N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide?
N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide has a molecular weight of 458.90 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[2-(3-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-hydroxy-N-methylpropanamide is sourced from PubChem (CID 3430617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).