ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate

C25H29ClN2O3 — CID 133159210

IUPACethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)C3CCCN(Cc4ccc(Cl)cc4)C3)cc2)CC1
InChIInChI=1S/C25H29ClN2O3/c1-2-31-24(30)25(13-14-25)20-7-11-22(12-8-20)27-23(29)19-4-3-15-28(17-19)16-18-5-9-21(26)10-6-18/h5-12,19H,2-4,13-17H2,1H3,(H,27,29)
InChIKeyXNTSWQYGCFPWML-UHFFFAOYSA-N
MW440.97 g/mol
LogP4.79
Rot. Bonds7

About ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate

ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate (PubChem CID 133159210) has the molecular formula C25H29ClN2O3 and a molecular weight of 440.97 g/mol. Its IUPAC name is ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
PubChem CID133159210
Molecular FormulaC25H29ClN2O3
Molecular Weight440.97 g/mol
Exact Mass440.19
IUPAC Nameethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate
SMILESCCOC(=O)C1(c2ccc(NC(=O)C3CCCN(Cc4ccc(Cl)cc4)C3)cc2)CC1
InChIInChI=1S/C25H29ClN2O3/c1-2-31-24(30)25(13-14-25)20-7-11-22(12-8-20)27-23(29)19-4-3-15-28(17-19)16-18-5-9-21(26)10-6-18/h5-12,19H,2-4,13-17H2,1H3,(H,27,29)
InChIKeyXNTSWQYGCFPWML-UHFFFAOYSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.97
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate with MolForge

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Related Compounds

1-[[4-[[1-(4-chlorophenyl)cyclobutanecarbonyl]amino]phenyl]methyl]piperidine-3-carboxamide
CID 56507529
(3R)-N-(4-chlorophenyl)-1-[(4-fluorophenyl)methyl]piperidine-3-carboxamide
CID 93490550
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
1-[(4-chlorophenyl)methyl]-N-[4-(cyanomethyl)phenyl]piperidine-3-carboxamide
CID 43921795
N-(4-bromo-3-chlorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43924875
N-(3-chloro-4-fluorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 43923085
N-(4-bromophenyl)-1-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 43919529
(3R)-N-(3-chlorophenyl)-1-[(4-chlorophenyl)methyl]piperidine-3-carboxamide
CID 92851283
ethyl 4-[[(3S)-1-[(2,4-dichlorophenyl)methyl]piperidine-3-carbonyl]amino]benzoate
CID 93490741
1-[(2,4-dichlorophenyl)methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 43920361
1-[(4-chlorophenyl)methyl]-N-[4-(phenylsulfanylmethyl)phenyl]piperidine-3-carboxamide
CID 43922462
(3S)-1-[(2,4-dichlorophenyl)methyl]-N-(4-ethylphenyl)piperidine-3-carboxamide
CID 93490972

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate (CID 133159210) is ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate is CCOC(=O)C1(c2ccc(NC(=O)C3CCCN(Cc4ccc(Cl)cc4)C3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
The InChIKey is XNTSWQYGCFPWML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O3/c1-2-31-24(30)25(13-14-25)20-7-11-22(12-8-20)27-23(29)19-4-3-15-28(17-19)16-18-5-9-21(26)10-6-18/h5-12,19H,2-4,13-17H2,1H3,(H,27,29).
What are the key properties of ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate?
ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate has a molecular weight of 440.97 g/mol, XLogP of 4.79, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[[1-[(4-chlorophenyl)methyl]piperidine-3-carbonyl]amino]phenyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 133159210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).