1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea

C23H29ClN4O2 — CID 166835094

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea
SMILESO=C(NCCCCC1CCN(C(=O)c2cccnc2)CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2/c24-21-8-6-19(7-9-21)16-27-23(30)26-13-2-1-4-18-10-14-28(15-11-18)22(29)20-5-3-12-25-17-20/h3,5-9,12,17-18H,1-2,4,10-11,13-16H2,(H2,26,27,30)
InChIKeyGVRPEPPRBVILEM-UHFFFAOYSA-N
MW428.96 g/mol
LogP4.26
Rot. Bonds8

About 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea (PubChem CID 166835094) has the molecular formula C23H29ClN4O2 and a molecular weight of 428.96 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea
PubChem CID166835094
Molecular FormulaC23H29ClN4O2
Molecular Weight428.96 g/mol
Exact Mass428.20
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea
SMILESO=C(NCCCCC1CCN(C(=O)c2cccnc2)CC1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H29ClN4O2/c24-21-8-6-19(7-9-21)16-27-23(30)26-13-2-1-4-18-10-14-28(15-11-18)22(29)20-5-3-12-25-17-20/h3,5-9,12,17-18H,1-2,4,10-11,13-16H2,(H2,26,27,30)
InChIKeyGVRPEPPRBVILEM-UHFFFAOYSA-N
XLogP4.26
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.96
LogP ≤ 54.26
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

N'-[(4-chlorophenyl)methyl]-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]oxamide
CID 71786323
1-[(4-chlorophenyl)methyl]-3-[4-[1-[2-(difluoromethyl)benzoyl]piperidin-4-yl]butyl]urea
CID 166834783
1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea
CID 166834749
1-(3-cyclopentylpropyl)-3-(pyridin-3-ylmethyl)urea
CID 86992722
1-ethyl-3-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]urea
CID 90521465
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;hydrochloride
CID 146159435
N-[4-[1-(4-chlorobenzoyl)piperidin-4-yl]butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 70983195
(4-benzylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 669081
N-[4-[1-(3-chlorobenzoyl)piperidin-4-yl]butyl]-2H-pyrrolo[3,2-c]pyridine-2-carboxamide
CID 163599313
3-cyclopentyl-N-[[1-(pyridine-3-carbonyl)piperidin-4-yl]methyl]propanamide
CID 90521330
3-(4-chlorophenyl)-1-[4-(pyridine-3-carbonyl)piperazin-1-yl]propan-1-one
CID 110422121

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea (CID 166835094) is 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea is O=C(NCCCCC1CCN(C(=O)c2cccnc2)CC1)NCc1ccc(Cl)cc1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea?
The InChIKey is GVRPEPPRBVILEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN4O2/c24-21-8-6-19(7-9-21)16-27-23(30)26-13-2-1-4-18-10-14-28(15-11-18)22(29)20-5-3-12-25-17-20/h3,5-9,12,17-18H,1-2,4,10-11,13-16H2,(H2,26,27,30).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea has a molecular weight of 428.96 g/mol, XLogP of 4.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[1-(pyridine-3-carbonyl)piperidin-4-yl]butyl]urea is sourced from PubChem (CID 166835094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).