1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea

C17H24N4O2 — CID 111618398

IUPAC1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
SMILESCc1nc2ccccc2n1CCCNC(=O)NCC1(CO)CC1
InChIInChI=1S/C17H24N4O2/c1-13-20-14-5-2-3-6-15(14)21(13)10-4-9-18-16(23)19-11-17(12-22)7-8-17/h2-3,5-6,22H,4,7-12H2,1H3,(H2,18,19,23)
InChIKeyRSQMEYXXZVVKSE-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.81
Rot. Bonds7

About 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea

1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea (PubChem CID 111618398) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea.

Molecular Properties

Compound Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
PubChem CID111618398
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
SMILESCc1nc2ccccc2n1CCCNC(=O)NCC1(CO)CC1
InChIInChI=1S/C17H24N4O2/c1-13-20-14-5-2-3-6-15(14)21(13)10-4-9-18-16(23)19-11-17(12-22)7-8-17/h2-3,5-6,22H,4,7-12H2,1H3,(H2,18,19,23)
InChIKeyRSQMEYXXZVVKSE-UHFFFAOYSA-N
XLogP1.81
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(2-methylbenzimidazol-1-yl)propyl]-1-phenylcyclopropane-1-carboxamide
CID 134036894
1-cyclopropyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 47238303
1-(2-ethyl-2-hydroxybutyl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110909997
1-(1-hydroxybutan-2-yl)-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea
CID 110894452
2-(methylamino)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide;hydrochloride
CID 120703538
ethyl 2-[3-(2-methylbenzimidazol-1-yl)propylamino]-2-oxoacetate
CID 110292029
2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]acetamide
CID 55340418
1-[3-(2-methylbenzimidazol-1-yl)propyl]-3-(3-morpholin-4-yl-3-oxo-2-phenylpropyl)urea
CID 86886147
4-acetamido-N-[3-(2-methylbenzimidazol-1-yl)propyl]benzamide
CID 134036907
3-(hydroxymethyl)-N-[3-(2-methylbenzimidazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 111443524
1-(3-hydroxybutyl)-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 111337075
1-[(2-fluorophenyl)methyl]-3-[2-(2-methylbenzimidazol-1-yl)ethyl]urea
CID 38946290

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
The IUPAC name of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea (CID 111618398) is 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea.
What is the SMILES notation for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
The canonical SMILES for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea is Cc1nc2ccccc2n1CCCNC(=O)NCC1(CO)CC1.
What is the InChIKey of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
The InChIKey is RSQMEYXXZVVKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-13-20-14-5-2-3-6-15(14)21(13)10-4-9-18-16(23)19-11-17(12-22)7-8-17/h2-3,5-6,22H,4,7-12H2,1H3,(H2,18,19,23).
What are the key properties of 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea?
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea has a molecular weight of 316.40 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[3-(2-methylbenzimidazol-1-yl)propyl]urea is sourced from PubChem (CID 111618398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).