methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate

C24H29N3O3 — CID 74229736

IUPACmethyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)c1
InChIInChI=1S/C24H29N3O3/c1-30-24(29)20-8-5-7-19(17-20)23(28)27-12-6-11-22(18-27)26-15-13-25(14-16-26)21-9-3-2-4-10-21/h2-5,7-10,17,22H,6,11-16,18H2,1H3
InChIKeyDPYSZWIKYWYCMO-UHFFFAOYSA-N
MW407.51 g/mol
LogP2.90
Rot. Bonds4

About methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate

methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate (PubChem CID 74229736) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate
PubChem CID74229736
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Namemethyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1cccc(C(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)c1
InChIInChI=1S/C24H29N3O3/c1-30-24(29)20-8-5-7-19(17-20)23(28)27-12-6-11-22(18-27)26-15-13-25(14-16-26)21-9-3-2-4-10-21/h2-5,7-10,17,22H,6,11-16,18H2,1H3
InChIKeyDPYSZWIKYWYCMO-UHFFFAOYSA-N
XLogP2.90
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3-aminopiperidine-1-carbonyl)benzoate
CID 176515174
[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]-(2,3,4-trimethoxyphenyl)methanone
CID 45181952
3-methoxy-1-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]propan-1-one
CID 26405812
(2-methoxyquinolin-4-yl)-[3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 45243447
(3-chloro-4-fluorophenyl)-[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 45231780
(3-bromophenyl)-[(3S)-3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 92986000
N-(3-chloro-2-methylphenyl)-3-(4-phenylpiperazin-1-yl)piperidine-1-carboxamide
CID 45245976
(3-hydroxy-2-pyridinyl)-[(3S)-3-(4-phenylpiperazin-1-yl)piperidin-1-yl]methanone
CID 95707922
ethyl 2-[[(3S)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533744
ethyl 2-[[(3R)-3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]amino]acetate
CID 42533742
(4-methylphenyl)-[(3S)-3-[3-(4-phenylpiperazine-1-carbonyl)phenyl]piperidin-1-yl]methanone
CID 92872433
(2-chlorophenyl)-[(3R)-3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl]methanone
CID 42094356

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate (CID 74229736) is methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate is COC(=O)c1cccc(C(=O)N2CCCC(N3CCN(c4ccccc4)CC3)C2)c1.
What is the InChIKey of methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate?
The InChIKey is DPYSZWIKYWYCMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3/c1-30-24(29)20-8-5-7-19(17-20)23(28)27-12-6-11-22(18-27)26-15-13-25(14-16-26)21-9-3-2-4-10-21/h2-5,7-10,17,22H,6,11-16,18H2,1H3.
What are the key properties of methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate?
methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate has a molecular weight of 407.51 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(4-phenylpiperazin-1-yl)piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 74229736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).