methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate

C20H28ClNO5 — CID 55561058

IUPACmethyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate
SMILESCCCCOc1c(Cl)cc(C(=O)NC2(C(=O)OC)CCCC2)cc1OCC
InChIInChI=1S/C20H28ClNO5/c1-4-6-11-27-17-15(21)12-14(13-16(17)26-5-2)18(23)22-20(19(24)25-3)9-7-8-10-20/h12-13H,4-11H2,1-3H3,(H,22,23)
InChIKeyALGHRTGDFXLMGM-UHFFFAOYSA-N
MW397.90 g/mol
LogP4.13
Rot. Bonds9

About methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate

methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate (PubChem CID 55561058) has the molecular formula C20H28ClNO5 and a molecular weight of 397.90 g/mol. Its IUPAC name is methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate
PubChem CID55561058
Molecular FormulaC20H28ClNO5
Molecular Weight397.90 g/mol
Exact Mass397.17
IUPAC Namemethyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate
SMILESCCCCOc1c(Cl)cc(C(=O)NC2(C(=O)OC)CCCC2)cc1OCC
InChIInChI=1S/C20H28ClNO5/c1-4-6-11-27-17-15(21)12-14(13-16(17)26-5-2)18(23)22-20(19(24)25-3)9-7-8-10-20/h12-13H,4-11H2,1-3H3,(H,22,23)
InChIKeyALGHRTGDFXLMGM-UHFFFAOYSA-N
XLogP4.13
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.90
LogP ≤ 54.13
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-N-(4-chlorophenyl)-5-ethoxybenzamide
CID 7900588
methyl 6-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]hexanoate
CID 55349852
(4-butoxy-3-chloro-5-ethoxyphenyl)-piperidin-1-ylmethanone
CID 112759341
4-butoxy-3-chloro-5-ethoxy-N'-phenylbenzohydrazide
CID 78774711
3-chloro-5-ethoxy-N-[4-(2-methoxyethoxy)phenyl]-4-propoxybenzamide
CID 55658078
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521
3-chloro-N-[1-(ethylcarbamoyl)cyclohexyl]-4,5-dimethoxybenzamide
CID 55768059
1-(4-butoxy-3-chloro-5-ethoxybenzoyl)-4-hydroxypiperidine-4-carboxylic acid
CID 119251784
4-butoxy-3-chloro-5-ethoxy-N-(piperidin-3-ylmethyl)benzamide;hydrochloride
CID 119461806
N-(3-acetamido-4-methoxyphenyl)-4-butoxy-3-chloro-5-ethoxybenzamide
CID 33309669
methyl 2-[(3-chloro-5-ethoxy-4-propoxybenzoyl)amino]-2-methylpropanoate
CID 30875825

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate?
The IUPAC name of methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate (CID 55561058) is methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate.
What is the SMILES notation for methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate?
The canonical SMILES for methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate is CCCCOc1c(Cl)cc(C(=O)NC2(C(=O)OC)CCCC2)cc1OCC.
What is the InChIKey of methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate?
The InChIKey is ALGHRTGDFXLMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO5/c1-4-6-11-27-17-15(21)12-14(13-16(17)26-5-2)18(23)22-20(19(24)25-3)9-7-8-10-20/h12-13H,4-11H2,1-3H3,(H,22,23).
What are the key properties of methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate?
methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate has a molecular weight of 397.90 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-butoxy-3-chloro-5-ethoxybenzoyl)amino]cyclopentane-1-carboxylate is sourced from PubChem (CID 55561058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).