1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea

C22H26ClN5O — CID 10201714

IUPAC1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea
SMILESO=C(NCCCCc1cnc[nH]1)NCCC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C22H26ClN5O/c23-18-9-7-17(8-10-18)20(21-6-2-4-12-25-21)11-14-27-22(29)26-13-3-1-5-19-15-24-16-28-19/h2,4,6-10,12,15-16,20H,1,3,5,11,13-14H2,(H,24,28)(H2,26,27,29)
InChIKeyPWSIXOXFPXIHAG-UHFFFAOYSA-N
MW411.94 g/mol
LogP4.30
Rot. Bonds10

About 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea

1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea (PubChem CID 10201714) has the molecular formula C22H26ClN5O and a molecular weight of 411.94 g/mol. Its IUPAC name is 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea.

Molecular Properties

Compound Name1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea
PubChem CID10201714
Molecular FormulaC22H26ClN5O
Molecular Weight411.94 g/mol
Exact Mass411.18
IUPAC Name1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea
SMILESO=C(NCCCCc1cnc[nH]1)NCCC(c1ccc(Cl)cc1)c1ccccn1
InChIInChI=1S/C22H26ClN5O/c23-18-9-7-17(8-10-18)20(21-6-2-4-12-25-21)11-14-27-22(29)26-13-3-1-5-19-15-24-16-28-19/h2,4,6-10,12,15-16,20H,1,3,5,11,13-14H2,(H,24,28)(H2,26,27,29)
InChIKeyPWSIXOXFPXIHAG-UHFFFAOYSA-N
XLogP4.30
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.94
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chlorophenyl)Imidazole
CID 448632
N-(3,5-dichlorophenyl)-N'-((4-(1H-imidazol-4-ylmethyl)phenyl)methyl)urea
CID 9801743
Arpromidine
CID 65895
1-[3-[(5-bromopyridin-2-yl)-[(3,4-dichlorophenyl)methyl]amino]propyl]-3-[3-(1H-imidazol-5-yl)propyl]urea
CID 5311371
Aloisine B
CID 6538793
7-butyl-6-(4-chlorophenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538794
BU-E 47
CID 14660352
3-(3-Chlorophenyl)-N-{2-[2-(1h-Imidazol-1-Yl)pyrimidin-4-Yl]ethyl}propan-1-Amine
CID 118656319
Imidazole derivative 8
CID 54670731
3-(4-Chloro-phenyl)-N-[4-(1H-imidazol-4-yl)-butyl]-3-pyridin-2-yl-propionamide
CID 9800162
3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(3-chlorophenyl)propanamide
CID 9884637
3-(4-((1H-imidazol-4-yl)methyl)piperidin-1-yl)-N-(4-chlorophenyl)propanamide
CID 9928224

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea?
The IUPAC name of 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea (CID 10201714) is 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea.
What is the SMILES notation for 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea?
The canonical SMILES for 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea is O=C(NCCCCc1cnc[nH]1)NCCC(c1ccc(Cl)cc1)c1ccccn1.
What is the InChIKey of 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea?
The InChIKey is PWSIXOXFPXIHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN5O/c23-18-9-7-17(8-10-18)20(21-6-2-4-12-25-21)11-14-27-22(29)26-13-3-1-5-19-15-24-16-28-19/h2,4,6-10,12,15-16,20H,1,3,5,11,13-14H2,(H,24,28)(H2,26,27,29).
What are the key properties of 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea?
1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea has a molecular weight of 411.94 g/mol, XLogP of 4.30, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-3-[4-(1H-imidazol-5-yl)butyl]urea is sourced from PubChem (CID 10201714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).