2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

C24H36ClN3O4 — CID 42625493

IUPAC2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C24H36ClN3O4/c1-31-22-16-21(26)20(25)15-19(22)24(30)32-14-13-28-11-9-18(10-12-28)27-23(29)8-7-17-5-3-2-4-6-17/h15-18H,2-14,26H2,1H3,(H,27,29)
InChIKeyMWRPXZDYPLKJHD-UHFFFAOYSA-N
MW466.02 g/mol
LogP4.03
Rot. Bonds9

About 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate

2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 42625493) has the molecular formula C24H36ClN3O4 and a molecular weight of 466.02 g/mol. Its IUPAC name is 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
PubChem CID42625493
Molecular FormulaC24H36ClN3O4
Molecular Weight466.02 g/mol
Exact Mass465.24
IUPAC Name2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
SMILESCOc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCC2CCCCC2)CC1
InChIInChI=1S/C24H36ClN3O4/c1-31-22-16-21(26)20(25)15-19(22)24(30)32-14-13-28-11-9-18(10-12-28)27-23(29)8-7-17-5-3-2-4-6-17/h15-18H,2-14,26H2,1H3,(H,27,29)
InChIKeyMWRPXZDYPLKJHD-UHFFFAOYSA-N
XLogP4.03
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.02
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(2-cyclohexylacetyl)amino]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625406
1-[2-(4-amino-5-chloro-2-methoxybenzoyl)oxyethyl]piperidine-4-carboxylic acid
CID 11696133
2-[4-[(2-methylpropanoylamino)methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625575
2-[4-[[(2-fluorobenzoyl)amino]methyl]piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 42625656
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-hexylpiperidin-4-yl)propan-1-one
CID 19081962
1-(4-amino-5-chloro-2-methoxyphenyl)-3-(1-pentylpiperidin-4-yl)propan-1-one;hydrochloride
CID 19081841
2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 11059976
4-amino-5-chloro-N-cyclohexyl-2-methoxybenzamide;hydrochloride
CID 119670043
2-[4-(6-chloropyridazin-3-yl)piperazin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate
CID 10741078
4-amino-5-chloro-N-[[1-[5-(cyclohexylmethoxy)pentyl]piperidin-4-yl]methyl]-2-methoxybenzamide;hydrochloride
CID 70076286
8-[4-[6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoylamino]piperidin-1-yl]octanoic acid
CID 157040521
1-(4-amino-5-chloro-2-methoxyphenyl)-3-[1-[(2-methylcyclohexyl)methyl]piperidin-4-yl]propan-1-one
CID 118734515

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate (CID 42625493) is 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is COc1cc(N)c(Cl)cc1C(=O)OCCN1CCC(NC(=O)CCC2CCCCC2)CC1.
What is the InChIKey of 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is MWRPXZDYPLKJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36ClN3O4/c1-31-22-16-21(26)20(25)15-19(22)24(30)32-14-13-28-11-9-18(10-12-28)27-23(29)8-7-17-5-3-2-4-6-17/h15-18H,2-14,26H2,1H3,(H,27,29).
What are the key properties of 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate?
2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 466.02 g/mol, XLogP of 4.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyclohexylpropanoylamino)piperidin-1-yl]ethyl 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 42625493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).