1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

C25H34N4O — CID 38886852

IUPAC1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(CN2CCCC2)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N4O/c30-25(26-18-22-9-6-10-23(17-22)20-28-13-4-5-14-28)27-24-11-15-29(16-12-24)19-21-7-2-1-3-8-21/h1-3,6-10,17,24H,4-5,11-16,18-20H2,(H2,26,27,30)
InChIKeySWXAJJMZVNFCRQ-UHFFFAOYSA-N
MW406.57 g/mol
LogP3.75
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea

1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (PubChem CID 38886852) has the molecular formula C25H34N4O and a molecular weight of 406.57 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
PubChem CID38886852
Molecular FormulaC25H34N4O
Molecular Weight406.57 g/mol
Exact Mass406.27
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea
SMILESO=C(NCc1cccc(CN2CCCC2)c1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C25H34N4O/c30-25(26-18-22-9-6-10-23(17-22)20-28-13-4-5-14-28)27-24-11-15-29(16-12-24)19-21-7-2-1-3-8-21/h1-3,6-10,17,24H,4-5,11-16,18-20H2,(H2,26,27,30)
InChIKeySWXAJJMZVNFCRQ-UHFFFAOYSA-N
XLogP3.75
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.57
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 110902615
1-benzyl-3-[(3S)-1-benzylpiperidin-3-yl]urea
CID 51941035
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
N-[[3-(aminomethyl)phenyl]methyl]-N'-(1-benzylpiperidin-4-yl)oxamide
CID 108519062
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CID 91794763
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821
N-(1-benzylpiperidin-4-yl)cyclobutanecarboxamide
CID 2729529
1-[(2-chlorophenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917643
3-[[[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoic acid
CID 146137624
1-(1-benzylpiperidin-4-yl)-3-(1-methylcyclobutyl)urea
CID 136517668
1-[(4-methylphenyl)methyl]-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]piperidine-4-carboxamide
CID 43917625
1-benzyl-3-(1-methylpiperidin-4-yl)urea
CID 11543306

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea (CID 38886852) is 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is O=C(NCc1cccc(CN2CCCC2)c1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
The InChIKey is SWXAJJMZVNFCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O/c30-25(26-18-22-9-6-10-23(17-22)20-28-13-4-5-14-28)27-24-11-15-29(16-12-24)19-21-7-2-1-3-8-21/h1-3,6-10,17,24H,4-5,11-16,18-20H2,(H2,26,27,30).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea?
1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea has a molecular weight of 406.57 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]urea is sourced from PubChem (CID 38886852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).