4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide

C32H41N5O2 — CID 57285427

IUPAC4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide
SMILESCC(CC(Cc1cccnc1)C(N)=O)C(=O)NCCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C32H41N5O2/c1-25(22-28(31(33)38)23-26-10-9-15-34-24-26)32(39)35-16-7-8-17-36-18-20-37(21-19-36)30-14-6-5-13-29(30)27-11-3-2-4-12-27/h2-6,9-15,24-25,28H,7-8,16-23H2,1H3,(H2,33,38)(H,35,39)
InChIKeyQFSWMIZUXLFTMK-UHFFFAOYSA-N
MW527.71 g/mol
LogP4.14
Rot. Bonds13

About 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide

4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide (PubChem CID 57285427) has the molecular formula C32H41N5O2 and a molecular weight of 527.71 g/mol. Its IUPAC name is 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide.

Molecular Properties

Compound Name4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide
PubChem CID57285427
Molecular FormulaC32H41N5O2
Molecular Weight527.71 g/mol
Exact Mass527.33
IUPAC Name4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide
SMILESCC(CC(Cc1cccnc1)C(N)=O)C(=O)NCCCCN1CCN(c2ccccc2-c2ccccc2)CC1
InChIInChI=1S/C32H41N5O2/c1-25(22-28(31(33)38)23-26-10-9-15-34-24-26)32(39)35-16-7-8-17-36-18-20-37(21-19-36)30-14-6-5-13-29(30)27-11-3-2-4-12-27/h2-6,9-15,24-25,28H,7-8,16-23H2,1H3,(H2,33,38)(H,35,39)
InChIKeyQFSWMIZUXLFTMK-UHFFFAOYSA-N
XLogP4.14
TPSA91.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.71
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-3-pyridin-3-ylpropanamide
CID 22397709
N-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]pyrazolo[1,5-a]pyridine-2-carboxamide
CID 11648148
(E)-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-3-pyridin-3-ylprop-2-enamide
CID 10894526
2-[4-(pyridin-3-ylmethyl)piperazin-1-yl]benzoic acid
CID 25408292
(Z)-N-[4-(4-naphthalen-1-ylpiperazin-1-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 66594534
N-(4-methoxybutyl)-2-phenyl-3-pyridin-3-ylpropanamide
CID 110610135
N-[2-[4-(2-phenylmethoxyphenyl)piperazin-1-yl]ethyl]pyridine-3-carboxamide
CID 139793638
N-[[4-(methoxymethoxy)phenyl]methyl]-6-[4-(2-phenylphenyl)piperazin-1-yl]hexanamide
CID 134156520
(2S)-2-amino-3,3-dimethyl-N-[4-(4-phenylpiperazin-1-yl)butyl]butanamide
CID 119902156
3-amino-2-methyl-N-[3-(4-phenylpiperazin-1-yl)propyl]butanamide;trihydrochloride
CID 120504407
N-[5-(4-ethylpiperazin-1-yl)pentyl]pyridine-3-carboxamide
CID 110442851
1-benzyl-N-propan-2-yl-4-[(2-pyridin-3-ylphenyl)methyl]piperidine-4-carboxamide
CID 95805544

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide?
The IUPAC name of 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide (CID 57285427) is 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide.
What is the SMILES notation for 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide?
The canonical SMILES for 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide is CC(CC(Cc1cccnc1)C(N)=O)C(=O)NCCCCN1CCN(c2ccccc2-c2ccccc2)CC1.
What is the InChIKey of 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide?
The InChIKey is QFSWMIZUXLFTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41N5O2/c1-25(22-28(31(33)38)23-26-10-9-15-34-24-26)32(39)35-16-7-8-17-36-18-20-37(21-19-36)30-14-6-5-13-29(30)27-11-3-2-4-12-27/h2-6,9-15,24-25,28H,7-8,16-23H2,1H3,(H2,33,38)(H,35,39).
What are the key properties of 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide?
4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide has a molecular weight of 527.71 g/mol, XLogP of 4.14, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[4-[4-(2-phenylphenyl)piperazin-1-yl]butyl]-2-(pyridin-3-ylmethyl)pentanediamide is sourced from PubChem (CID 57285427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).