4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide

C38H51N5O4 — CID 20754566

IUPAC4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(C(=O)C4CCN(Cc5ccc(OCCCN(C)C)cc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C38H51N5O4/c1-40(2)19-4-26-47-36-15-9-32(10-16-36)28-41-20-17-34(18-21-41)38(45)43-24-22-42(23-25-43)29-31-5-11-33(12-6-31)37(44)39-27-30-7-13-35(46-3)14-8-30/h5-16,34H,4,17-29H2,1-3H3,(H,39,44)
InChIKeySYNLLGSJXDPIRB-UHFFFAOYSA-N
MW641.86 g/mol
LogP4.51
Rot. Bonds14

About 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide

4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide (PubChem CID 20754566) has the molecular formula C38H51N5O4 and a molecular weight of 641.86 g/mol. Its IUPAC name is 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
PubChem CID20754566
Molecular FormulaC38H51N5O4
Molecular Weight641.86 g/mol
Exact Mass641.39
IUPAC Name4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide
SMILESCOc1ccc(CNC(=O)c2ccc(CN3CCN(C(=O)C4CCN(Cc5ccc(OCCCN(C)C)cc5)CC4)CC3)cc2)cc1
InChIInChI=1S/C38H51N5O4/c1-40(2)19-4-26-47-36-15-9-32(10-16-36)28-41-20-17-34(18-21-41)38(45)43-24-22-42(23-25-43)29-31-5-11-33(12-6-31)37(44)39-27-30-7-13-35(46-3)14-8-30/h5-16,34H,4,17-29H2,1-3H3,(H,39,44)
InChIKeySYNLLGSJXDPIRB-UHFFFAOYSA-N
XLogP4.51
TPSA77.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500641.86
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-(2,2-diphenylethyl)benzamide
CID 20754563
(4-ethylpiperazin-1-yl)-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methanone
CID 3409585
cyclohexyl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 110398878
N-[(4-ethoxyphenyl)methyl]-4-[(4-methylpiperidin-1-yl)methyl]benzamide
CID 53283400
(2S)-1-(4-benzylpiperazin-1-yl)-2-[[4-[3-(dimethylamino)propoxy]phenyl]methylamino]-3-phenylpropan-1-one
CID 59808312
4-butoxy-N-[2-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 30953662
N-[2-(dimethylamino)ethyl]-4-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]benzamide
CID 42858719
4-butoxy-N-[[4-[2-(dimethylamino)ethoxy]phenyl]methyl]benzamide
CID 15136982
[(3S)-1,1-dioxothiolan-3-yl]-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 9077328
N,4-bis[(4-methoxyphenyl)methyl]piperazine-1-carboxamide
CID 27516945
4-butoxy-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-3-methoxybenzamide
CID 56552080
[1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 25455222

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide (CID 20754566) is 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide is COc1ccc(CNC(=O)c2ccc(CN3CCN(C(=O)C4CCN(Cc5ccc(OCCCN(C)C)cc5)CC4)CC3)cc2)cc1.
What is the InChIKey of 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide?
The InChIKey is SYNLLGSJXDPIRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N5O4/c1-40(2)19-4-26-47-36-15-9-32(10-16-36)28-41-20-17-34(18-21-41)38(45)43-24-22-42(23-25-43)29-31-5-11-33(12-6-31)37(44)39-27-30-7-13-35(46-3)14-8-30/h5-16,34H,4,17-29H2,1-3H3,(H,39,44).
What are the key properties of 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide?
4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide has a molecular weight of 641.86 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[1-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]piperidine-4-carbonyl]piperazin-1-yl]methyl]-N-[(4-methoxyphenyl)methyl]benzamide is sourced from PubChem (CID 20754566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).