ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride

C21H30ClN3O4 — CID 119797282

IUPACethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)C3CCC(N)C3)cc2)CC1.Cl
InChIInChI=1S/C21H29N3O4.ClH/c1-2-28-21(27)15-9-11-24(12-10-15)20(26)14-4-7-18(8-5-14)23-19(25)16-3-6-17(22)13-16;/h4-5,7-8,15-17H,2-3,6,9-13,22H2,1H3,(H,23,25);1H
InChIKeyYYTKTFZBVGBBSS-UHFFFAOYSA-N
MW423.94 g/mol
LogP2.59
Rot. Bonds5

About ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride

ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 119797282) has the molecular formula C21H30ClN3O4 and a molecular weight of 423.94 g/mol. Its IUPAC name is ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
PubChem CID119797282
Molecular FormulaC21H30ClN3O4
Molecular Weight423.94 g/mol
Exact Mass423.19
IUPAC Nameethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)C3CCC(N)C3)cc2)CC1.Cl
InChIInChI=1S/C21H29N3O4.ClH/c1-2-28-21(27)15-9-11-24(12-10-15)20(26)14-4-7-18(8-5-14)23-19(25)16-3-6-17(22)13-16;/h4-5,7-8,15-17H,2-3,6,9-13,22H2,1H3,(H,23,25);1H
InChIKeyYYTKTFZBVGBBSS-UHFFFAOYSA-N
XLogP2.59
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.94
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 119702395
ethyl 1-[4-[(1-butyl-5-oxopyrrolidine-3-carbonyl)amino]benzoyl]piperidine-4-carboxylate
CID 17153490
ethyl 1-[4-[(3-aminobenzoyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride
CID 119797292
ethyl 1-[4-[[2-(2-methoxyethylamino)acetyl]amino]benzoyl]piperidine-4-carboxylate
CID 119797301
1-[4-(cyclopropanecarbonylamino)benzoyl]-N-ethylpiperidine-4-carboxamide
CID 32994989
methyl 4-[(3-aminocyclopentanecarbonyl)amino]benzoate;hydrochloride
CID 119671365
ethyl 1-[[4-[(1-ethoxycarbonylpiperidine-4-carbonyl)amino]phenyl]carbamoyl]piperidine-4-carboxylate
CID 3240420
ethyl 1-[4-(furan-2-carbonylamino)benzoyl]piperidine-4-carboxylate
CID 27555217
3-amino-N-(4-methylphenyl)cyclopentane-1-carboxamide;hydrochloride
CID 119670946
ethyl 1-[4-(chloromethyl)benzoyl]piperidine-4-carboxylate
CID 43333531
N-(4-ethylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113006644
N-(4-acetylphenyl)-1-(4-methylbenzoyl)piperidine-4-carboxamide
CID 113007858

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride (CID 119797282) is ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(C(=O)c2ccc(NC(=O)C3CCC(N)C3)cc2)CC1.Cl.
What is the InChIKey of ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is YYTKTFZBVGBBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4.ClH/c1-2-28-21(27)15-9-11-24(12-10-15)20(26)14-4-7-18(8-5-14)23-19(25)16-3-6-17(22)13-16;/h4-5,7-8,15-17H,2-3,6,9-13,22H2,1H3,(H,23,25);1H.
What are the key properties of ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 423.94 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[(3-aminocyclopentanecarbonyl)amino]benzoyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 119797282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).