1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea

C21H28N4O — CID 47065812

IUPAC1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
SMILESO=C(NCCCc1ccccc1)NC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H28N4O/c26-21(23-12-4-7-18-5-2-1-3-6-18)24-20-10-15-25(16-11-20)17-19-8-13-22-14-9-19/h1-3,5-6,8-9,13-14,20H,4,7,10-12,15-17H2,(H2,23,24,26)
InChIKeyUOWLKVCBQFCQBQ-UHFFFAOYSA-N
MW352.48 g/mol
LogP2.98
Rot. Bonds7

About 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea

1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea (PubChem CID 47065812) has the molecular formula C21H28N4O and a molecular weight of 352.48 g/mol. Its IUPAC name is 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea.

Molecular Properties

Compound Name1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
PubChem CID47065812
Molecular FormulaC21H28N4O
Molecular Weight352.48 g/mol
Exact Mass352.23
IUPAC Name1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
SMILESO=C(NCCCc1ccccc1)NC1CCN(Cc2ccncc2)CC1
InChIInChI=1S/C21H28N4O/c26-21(23-12-4-7-18-5-2-1-3-6-18)24-20-10-15-25(16-11-20)17-19-8-13-22-14-9-19/h1-3,5-6,8-9,13-14,20H,4,7,10-12,15-17H2,(H2,23,24,26)
InChIKeyUOWLKVCBQFCQBQ-UHFFFAOYSA-N
XLogP2.98
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.48
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea
CID 60592524
1-[(1-phenylcyclopropyl)methyl]-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 51122194
1-cyclopropyl-3-(4-phenylbutyl)urea
CID 108887631
1-(1-benzylpiperidin-4-yl)-3-[2-(3-hydroxyphenyl)ethyl]urea
CID 60602821
1-benzyl-N-(3-phenylpropyl)piperidine-4-carboxamide
CID 46773938
1-(2-ethyl-2-hydroxybutyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 136579762
1-(1-benzylpiperidin-4-yl)-3-(cyclopentylmethyl)urea
CID 38887235
1-naphthalen-1-yl-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea
CID 47049579
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-(3-hydroxypropyl)urea
CID 110892261
2-(2-hydroxyphenyl)-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 134813153
2-pyridin-3-yl-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]acetamide
CID 91774888
1-(1-ethylsulfonylpiperidin-4-yl)-3-(4-phenylbutyl)urea
CID 36520658

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
The IUPAC name of 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea (CID 47065812) is 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea.
What is the SMILES notation for 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
The canonical SMILES for 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea is O=C(NCCCc1ccccc1)NC1CCN(Cc2ccncc2)CC1.
What is the InChIKey of 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
The InChIKey is UOWLKVCBQFCQBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O/c26-21(23-12-4-7-18-5-2-1-3-6-18)24-20-10-15-25(16-11-20)17-19-8-13-22-14-9-19/h1-3,5-6,8-9,13-14,20H,4,7,10-12,15-17H2,(H2,23,24,26).
What are the key properties of 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea?
1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea has a molecular weight of 352.48 g/mol, XLogP of 2.98, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylpropyl)-3-[1-(pyridin-4-ylmethyl)piperidin-4-yl]urea is sourced from PubChem (CID 47065812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).