3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea

C16H22N4O2 — CID 99577755

IUPAC3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea
SMILESCN(C(=O)NCCCc1nc2ccccc2[nH]1)[C@H]1CCOC1
InChIInChI=1S/C16H22N4O2/c1-20(12-8-10-22-11-12)16(21)17-9-4-7-15-18-13-5-2-3-6-14(13)19-15/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyRGQAKEWMDUYEJL-LBPRGKRZSA-N
MW302.38 g/mol
LogP1.93
Rot. Bonds5

About 3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea

3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea (PubChem CID 99577755) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea.

Molecular Properties

Compound Name3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea
PubChem CID99577755
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea
SMILESCN(C(=O)NCCCc1nc2ccccc2[nH]1)[C@H]1CCOC1
InChIInChI=1S/C16H22N4O2/c1-20(12-8-10-22-11-12)16(21)17-9-4-7-15-18-13-5-2-3-6-14(13)19-15/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,21)(H,18,19)/t12-/m0/s1
InChIKeyRGQAKEWMDUYEJL-LBPRGKRZSA-N
XLogP1.93
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.93
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-[3-(1H-benzimidazol-2-yl)propyl]-N-methyloxan-4-amine
CID 29258744
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[[(1R,2S)-2-hydroxycyclohexyl]methyl]-1-methylurea
CID 99578317
N-[3-(1H-benzimidazol-2-yl)propyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134032826
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
3-[3-(1H-benzimidazol-2-yl)propyl]-1-[(3,4-dichlorophenyl)methyl]-1-methylurea
CID 30306692
N-[3-(1H-benzimidazol-2-yl)propyl]morpholine-2-carboxamide
CID 119838296
3-[2-(1H-benzimidazol-2-yl)ethyl]-1-ethyl-1-methylurea
CID 78917153
2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(oxan-4-yl)acetamide
CID 120797230
(3R)-N-[3-(6-fluoro-1H-benzimidazol-2-yl)propyl]oxolane-3-carboxamide
CID 125179191
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

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea?
The IUPAC name of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea (CID 99577755) is 3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea.
What is the SMILES notation for 3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea?
The canonical SMILES for 3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea is CN(C(=O)NCCCc1nc2ccccc2[nH]1)[C@H]1CCOC1.
What is the InChIKey of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea?
The InChIKey is RGQAKEWMDUYEJL-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-20(12-8-10-22-11-12)16(21)17-9-4-7-15-18-13-5-2-3-6-14(13)19-15/h2-3,5-6,12H,4,7-11H2,1H3,(H,17,21)(H,18,19)/t12-/m0/s1.
What are the key properties of 3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea?
3-[3-(1H-benzimidazol-2-yl)propyl]-1-methyl-1-[(3S)-oxolan-3-yl]urea has a molecular weight of 302.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 2 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-methyl-1-[(3S)-oxolan-3-yl]urea is sourced from PubChem (CID 99577755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).