[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

C29H33N5O3 — CID 11386471

IUPAC[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C29H33N5O3/c35-28(24-9-7-23(8-10-24)22-32-16-4-1-5-17-32)31-25-11-13-26(14-12-25)37-29(36)34-20-18-33(19-21-34)27-6-2-3-15-30-27/h2-3,6-15H,1,4-5,16-22H2,(H,31,35)
InChIKeyGZLNBACKSOFEOZ-UHFFFAOYSA-N
MW499.62 g/mol
LogP4.64
Rot. Bonds6

About [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate

[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (PubChem CID 11386471) has the molecular formula C29H33N5O3 and a molecular weight of 499.62 g/mol. Its IUPAC name is [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
PubChem CID11386471
Molecular FormulaC29H33N5O3
Molecular Weight499.62 g/mol
Exact Mass499.26
IUPAC Name[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate
SMILESO=C(Nc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)c1ccc(CN2CCCCC2)cc1
InChIInChI=1S/C29H33N5O3/c35-28(24-9-7-23(8-10-24)22-32-16-4-1-5-17-32)31-25-11-13-26(14-12-25)37-29(36)34-20-18-33(19-21-34)27-6-2-3-15-30-27/h2-3,6-15H,1,4-5,16-22H2,(H,31,35)
InChIKeyGZLNBACKSOFEOZ-UHFFFAOYSA-N
XLogP4.64
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[3-(piperidin-1-ylmethyl)phenyl]carbamoyl]phenyl]pyridine-2-carboxamide
CID 71893305
N-[6-(4-benzyl-1,4-diazepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 42857527
(4-methoxyphenyl)methyl N-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]carbamate
CID 171824521
(4-benzamidophenyl) 4-(3-pyridin-2-ylpropyl)piperazine-1-carboxylate
CID 57455945
4-(azepan-1-ylmethyl)-N-(4-carbamoylphenyl)benzamide
CID 38105181
(4-chlorophenyl)methyl N-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]carbamate
CID 171824774
4-pyridin-2-yl-N-[4-[[4-[(4-pyridin-2-ylpiperazine-1-carbonyl)amino]phenyl]methyl]phenyl]piperazine-1-carboxamide
CID 4118042
4-(1,3-dioxoisoindol-2-yl)-N-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 108762001
4-(azepan-1-ylmethyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 53278710
6-(4-benzylpiperazin-1-yl)-N-phenylpyridine-3-carboxamide
CID 109159539
(2S)-2-amino-N-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902638
N-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]acetamide
CID 18166383

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The IUPAC name of [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate (CID 11386471) is [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate.
What is the SMILES notation for [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The canonical SMILES for [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is O=C(Nc1ccc(OC(=O)N2CCN(c3ccccn3)CC2)cc1)c1ccc(CN2CCCCC2)cc1.
What is the InChIKey of [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
The InChIKey is GZLNBACKSOFEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3/c35-28(24-9-7-23(8-10-24)22-32-16-4-1-5-17-32)31-25-11-13-26(14-12-25)37-29(36)34-20-18-33(19-21-34)27-6-2-3-15-30-27/h2-3,6-15H,1,4-5,16-22H2,(H,31,35).
What are the key properties of [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate?
[4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate has a molecular weight of 499.62 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(piperidin-1-ylmethyl)benzoyl]amino]phenyl] 4-pyridin-2-ylpiperazine-1-carboxylate is sourced from PubChem (CID 11386471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).