methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate

C20H30ClNO5 — CID 55349852

IUPACmethyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate
SMILESCCCCOc1c(Cl)cc(C(=O)NCCCCCC(=O)OC)cc1OCC
InChIInChI=1S/C20H30ClNO5/c1-4-6-12-27-19-16(21)13-15(14-17(19)26-5-2)20(24)22-11-9-7-8-10-18(23)25-3/h13-14H,4-12H2,1-3H3,(H,22,24)
InChIKeyLYUGHNRQMAJLOM-UHFFFAOYSA-N
MW399.92 g/mol
LogP4.38
Rot. Bonds13

About methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate

methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate (PubChem CID 55349852) has the molecular formula C20H30ClNO5 and a molecular weight of 399.92 g/mol. Its IUPAC name is methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate
PubChem CID55349852
Molecular FormulaC20H30ClNO5
Molecular Weight399.92 g/mol
Exact Mass399.18
IUPAC Namemethyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate
SMILESCCCCOc1c(Cl)cc(C(=O)NCCCCCC(=O)OC)cc1OCC
InChIInChI=1S/C20H30ClNO5/c1-4-6-12-27-19-16(21)13-15(14-17(19)26-5-2)20(24)22-11-9-7-8-10-18(23)25-3/h13-14H,4-12H2,1-3H3,(H,22,24)
InChIKeyLYUGHNRQMAJLOM-UHFFFAOYSA-N
XLogP4.38
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-3-chloro-5-ethoxy-N-(2-hydroxyethyl)benzamide
CID 78783545
4-butoxy-3-chloro-5-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzamide
CID 119535369
methyl 6-[(2,6-dichloropyridine-4-carbonyl)amino]hexanoate
CID 103605118
4-butoxy-3-chloro-N-(4-chlorophenyl)-5-ethoxybenzamide
CID 7900588
3-chloro-5-methoxy-4-propoxy-N-propylbenzamide
CID 7333465
methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate
CID 55561058
4-butoxy-3-chloro-5-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]benzamide
CID 55866715
N-[4-(4-chlorophenoxy)butyl]-3,4,5-triethoxybenzamide
CID 16571870
4-butoxy-3-chloro-5-ethoxy-N'-phenylbenzohydrazide
CID 78774711
5-[(3-chloro-4,5-dimethoxybenzoyl)amino]pentanoic acid
CID 62032676
3-chloro-N-(5-hydroxypentyl)-4,5-dimethoxybenzamide
CID 107318683
N-decyl-3,4,5-trimethoxybenzamide
CID 5067444

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate?
The IUPAC name of methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate (CID 55349852) is methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate.
What is the SMILES notation for methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate?
The canonical SMILES for methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate is CCCCOc1c(Cl)cc(C(=O)NCCCCCC(=O)OC)cc1OCC.
What is the InChIKey of methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate?
The InChIKey is LYUGHNRQMAJLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClNO5/c1-4-6-12-27-19-16(21)13-15(14-17(19)26-5-2)20(24)22-11-9-7-8-10-18(23)25-3/h13-14H,4-12H2,1-3H3,(H,22,24).
What are the key properties of methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate?
methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate has a molecular weight of 399.92 g/mol, XLogP of 4.38, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate is sourced from PubChem (CID 55349852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).