3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea

C19H28N4O2 — CID 99578317

IUPAC3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea
SMILESCN(C[C@H]1CCCC[C@@H]1O)C(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H28N4O2/c1-23(13-14-7-2-5-10-17(14)24)19(25)20-12-6-11-18-21-15-8-3-4-9-16(15)22-18/h3-4,8-9,14,17,24H,2,5-7,10-13H2,1H3,(H,20,25)(H,21,22)/t14-,17+/m1/s1
InChIKeyMWELZUYAPQSGSR-PBHICJAKSA-N
MW344.46 g/mol
LogP2.69
Rot. Bonds6

About 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea

3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea (PubChem CID 99578317) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea
PubChem CID99578317
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea
SMILESCN(C[C@H]1CCCC[C@@H]1O)C(=O)NCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C19H28N4O2/c1-23(13-14-7-2-5-10-17(14)24)19(25)20-12-6-11-18-21-15-8-3-4-9-16(15)22-18/h3-4,8-9,14,17,24H,2,5-7,10-13H2,1H3,(H,20,25)(H,21,22)/t14-,17+/m1/s1
InChIKeyMWELZUYAPQSGSR-PBHICJAKSA-N
XLogP2.69
TPSA81.25 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea 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

3-[1-(1H-benzimidazol-2-yl)ethyl]-1-[(2-hydroxycyclohexyl)methyl]-1-methylurea
CID 110011834
3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea
CID 99577755
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(2,3-dichlorophenyl)methyl]-1-methylurea
CID 24612809
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(3-pyridin-2-ylpropyl)urea
CID 75432521
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 30306692
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-[2-(2-methyl-1H-indol-3-yl)ethyl]urea
CID 109398586
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
trans-(1R,2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylcyclopropane-1-carboxamide
CID 29303561
N-[2-[3-(1H-benzimidazol-2-yl)propylamino]-2-oxoethyl]-N-methylbenzamide
CID 55566777
(2R)-N-[3-(1H-benzimidazol-2-yl)propyl]-2-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 86800699
1-[3-(1H-benzimidazol-2-yl)propyl]-3-[(1-methylpiperidin-3-yl)methyl]urea
CID 71973726

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea (CID 99578317) is 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea is CN(C[C@H]1CCCC[C@@H]1O)C(=O)NCCCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea?
The InChIKey is MWELZUYAPQSGSR-PBHICJAKSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-23(13-14-7-2-5-10-17(14)24)19(25)20-12-6-11-18-21-15-8-3-4-9-16(15)22-18/h3-4,8-9,14,17,24H,2,5-7,10-13H2,1H3,(H,20,25)(H,21,22)/t14-,17+/m1/s1.
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea?
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea has a molecular weight of 344.46 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea is sourced from PubChem (CID 99578317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).