N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide

C26H34ClN3O6 — CID 46059953

IUPACN-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide
SMILESCOc1cc(C(=O)N(CC(C)C)CC2CN(C(=O)Nc3cccc(Cl)c3)CCO2)cc(OC)c1OC
InChIInChI=1S/C26H34ClN3O6/c1-17(2)14-30(25(31)18-11-22(33-3)24(35-5)23(12-18)34-4)16-21-15-29(9-10-36-21)26(32)28-20-8-6-7-19(27)13-20/h6-8,11-13,17,21H,9-10,14-16H2,1-5H3,(H,28,32)
InChIKeyVXJCZSIPQRDHCD-UHFFFAOYSA-N
MW520.03 g/mol
LogP4.40
Rot. Bonds9

About N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide

N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide (PubChem CID 46059953) has the molecular formula C26H34ClN3O6 and a molecular weight of 520.03 g/mol. Its IUPAC name is N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide
PubChem CID46059953
Molecular FormulaC26H34ClN3O6
Molecular Weight520.03 g/mol
Exact Mass519.21
IUPAC NameN-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide
SMILESCOc1cc(C(=O)N(CC(C)C)CC2CN(C(=O)Nc3cccc(Cl)c3)CCO2)cc(OC)c1OC
InChIInChI=1S/C26H34ClN3O6/c1-17(2)14-30(25(31)18-11-22(33-3)24(35-5)23(12-18)34-4)16-21-15-29(9-10-36-21)26(32)28-20-8-6-7-19(27)13-20/h6-8,11-13,17,21H,9-10,14-16H2,1-5H3,(H,28,32)
InChIKeyVXJCZSIPQRDHCD-UHFFFAOYSA-N
XLogP4.40
TPSA89.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.03
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide (CID 46059953) is N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide is COc1cc(C(=O)N(CC(C)C)CC2CN(C(=O)Nc3cccc(Cl)c3)CCO2)cc(OC)c1OC.
What is the InChIKey of N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide?
The InChIKey is VXJCZSIPQRDHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN3O6/c1-17(2)14-30(25(31)18-11-22(33-3)24(35-5)23(12-18)34-4)16-21-15-29(9-10-36-21)26(32)28-20-8-6-7-19(27)13-20/h6-8,11-13,17,21H,9-10,14-16H2,1-5H3,(H,28,32).
What are the key properties of N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide?
N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide has a molecular weight of 520.03 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-2-[[2-methylpropyl-(3,4,5-trimethoxybenzoyl)amino]methyl]morpholine-4-carboxamide is sourced from PubChem (CID 46059953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).