methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate

C21H29N3O4 — CID 119781229

IUPACmethyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cccc(NC(=O)C2CCCC(N)C2)c1
InChIInChI=1S/C21H29N3O4/c1-28-21(27)18-10-2-3-11-24(18)20(26)15-7-5-9-17(13-15)23-19(25)14-6-4-8-16(22)12-14/h5,7,9,13-14,16,18H,2-4,6,8,10-12,22H2,1H3,(H,23,25)
InChIKeyFFDWJRTXLWMTFZ-UHFFFAOYSA-N
MW387.48 g/mol
LogP2.31
Rot. Bonds4

About methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate

methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate (PubChem CID 119781229) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate
PubChem CID119781229
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Namemethyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate
SMILESCOC(=O)C1CCCCN1C(=O)c1cccc(NC(=O)C2CCCC(N)C2)c1
InChIInChI=1S/C21H29N3O4/c1-28-21(27)18-10-2-3-11-24(18)20(26)15-7-5-9-17(13-15)23-19(25)14-6-4-8-16(22)12-14/h5,7,9,13-14,16,18H,2-4,6,8,10-12,22H2,1H3,(H,23,25)
InChIKeyFFDWJRTXLWMTFZ-UHFFFAOYSA-N
XLogP2.31
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 1-[3-[[(2S)-2-aminopropanoyl]amino]benzoyl]piperidine-2-carboxylate
CID 119322240
methyl 1-[3-[[2-(4-aminophenyl)acetyl]amino]benzoyl]piperidine-2-carboxylate
CID 119781221
methyl (2R)-1-(3-bromobenzoyl)piperidine-2-carboxylate
CID 79833087
methyl (2R)-1-[3-[(2-ethoxyacetyl)amino]benzoyl]piperidine-2-carboxylate
CID 95623292
methyl 1-[3-[(2-amino-2-phenylacetyl)amino]benzoyl]piperidine-2-carboxylate;hydrochloride
CID 119322257
3-amino-N-[3-(morpholine-4-carbonyl)phenyl]cyclohexane-1-carboxamide;hydrochloride
CID 119712321
methyl 1-[3-(morpholine-2-carbonylamino)benzoyl]piperidine-2-carboxylate
CID 119781247
methyl 1-[3-[[2-methyl-3-(methylamino)propanoyl]amino]benzoyl]piperidine-2-carboxylate
CID 119781239
methyl 1-(3-methylbenzoyl)piperidine-2-carboxylate
CID 51076028
methyl 1-[3-[(4-amino-3-methoxybutanoyl)amino]benzoyl]piperidine-2-carboxylate;hydrochloride
CID 120592080
methyl (2R)-1-(3-nitrobenzoyl)piperidine-2-carboxylate
CID 79836137
3-amino-N-(3-phenoxyphenyl)cyclohexane-1-carboxamide
CID 119673239

Frequently Asked Questions

What is the IUPAC name of methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate?
The IUPAC name of methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate (CID 119781229) is methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate?
The canonical SMILES for methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate is COC(=O)C1CCCCN1C(=O)c1cccc(NC(=O)C2CCCC(N)C2)c1.
What is the InChIKey of methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate?
The InChIKey is FFDWJRTXLWMTFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-28-21(27)18-10-2-3-11-24(18)20(26)15-7-5-9-17(13-15)23-19(25)14-6-4-8-16(22)12-14/h5,7,9,13-14,16,18H,2-4,6,8,10-12,22H2,1H3,(H,23,25).
What are the key properties of methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate?
methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[3-[(3-aminocyclohexanecarbonyl)amino]benzoyl]piperidine-2-carboxylate is sourced from PubChem (CID 119781229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).