1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea

C22H23FN6O — CID 51936776

IUPAC1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCn1ccnc1[C@H](NC(=O)NCCCc1nc2ccccc2[nH]1)c1cccc(F)c1
InChIInChI=1S/C22H23FN6O/c1-29-13-12-24-21(29)20(15-6-4-7-16(23)14-15)28-22(30)25-11-5-10-19-26-17-8-2-3-9-18(17)27-19/h2-4,6-9,12-14,20H,5,10-11H2,1H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1
InChIKeyYFVJTQOFNISXRU-HXUWFJFHSA-N
MW406.47 g/mol
LogP3.46
Rot. Bonds7

About 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea

1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea (PubChem CID 51936776) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea.

Molecular Properties

Compound Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
PubChem CID51936776
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
SMILESCn1ccnc1[C@H](NC(=O)NCCCc1nc2ccccc2[nH]1)c1cccc(F)c1
InChIInChI=1S/C22H23FN6O/c1-29-13-12-24-21(29)20(15-6-4-7-16(23)14-15)28-22(30)25-11-5-10-19-26-17-8-2-3-9-18(17)27-19/h2-4,6-9,12-14,20H,5,10-11H2,1H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1
InChIKeyYFVJTQOFNISXRU-HXUWFJFHSA-N
XLogP3.46
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(4-phenylbutyl)urea
CID 42954379
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]urea
CID 167831788
1-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 51936762
1-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]urea
CID 55746377
1-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-[2-(3-methylphenoxy)ethyl]urea
CID 38202466
1-[(S)-(4-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-3-(3-methoxypropyl)urea
CID 94055737
1-[[4-(ethoxymethyl)phenyl]methyl]-3-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 55597992
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
1-(3-chlorophenyl)-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 41036758
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]cyclopropanecarboxamide
CID 25341762
7-fluoro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-methylquinoline-3-carboxamide
CID 46808458
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The IUPAC name of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea (CID 51936776) is 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea.
What is the SMILES notation for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The canonical SMILES for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea is Cn1ccnc1[C@H](NC(=O)NCCCc1nc2ccccc2[nH]1)c1cccc(F)c1.
What is the InChIKey of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
The InChIKey is YFVJTQOFNISXRU-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-29-13-12-24-21(29)20(15-6-4-7-16(23)14-15)28-22(30)25-11-5-10-19-26-17-8-2-3-9-18(17)27-19/h2-4,6-9,12-14,20H,5,10-11H2,1H3,(H,26,27)(H2,25,28,30)/t20-/m1/s1.
What are the key properties of 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea?
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea has a molecular weight of 406.47 g/mol, XLogP of 3.46, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]urea is sourced from PubChem (CID 51936776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).