1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea

C26H34N4O2 — CID 44561377

IUPAC1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)N(CC)CC)ccc3n2CC2CC2)cc1
InChIInChI=1S/C26H34N4O2/c1-5-29(6-2)26(31)28(4)21-12-15-24-23(17-21)27-25(30(24)18-20-8-9-20)16-19-10-13-22(14-11-19)32-7-3/h10-15,17,20H,5-9,16,18H2,1-4H3
InChIKeyHBNYOCFTGWIISU-UHFFFAOYSA-N
MW434.58 g/mol
LogP5.33
Rot. Bonds9

About 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea

1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea (PubChem CID 44561377) has the molecular formula C26H34N4O2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea
PubChem CID44561377
Molecular FormulaC26H34N4O2
Molecular Weight434.58 g/mol
Exact Mass434.27
IUPAC Name1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)N(CC)CC)ccc3n2CC2CC2)cc1
InChIInChI=1S/C26H34N4O2/c1-5-29(6-2)26(31)28(4)21-12-15-24-23(17-21)27-25(30(24)18-20-8-9-20)16-19-10-13-22(14-11-19)32-7-3/h10-15,17,20H,5-9,16,18H2,1-4H3
InChIKeyHBNYOCFTGWIISU-UHFFFAOYSA-N
XLogP5.33
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Etonitazene
CID 13493
Varoglutamstat
CID 51030870
Protonitazene
CID 156589001
Etodesnitazene
CID 149797386
Metonitazene
CID 53316366
Metodesnitazene
CID 26412
N,N-Diethyl-2-((4-(1-methylethoxy)phenyl)methyl)-5-nitro-1H-benzimidazole-1-ethanamine
CID 145721979
2-[(4-phenoxyphenyl)methyl]-3H-benzimidazol-5-amine
CID 9883372
1-(4-methoxybenzyl)-2-(4-methoxyphenyl)-1H-benzo(d)imidazole
CID 746182
Mchb-1
CID 44561533
N-Desethylisotonitazene
CID 162623899
N-[2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]ethyl]cyclohexanecarboxamide
CID 3159995

Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea?
The IUPAC name of 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea (CID 44561377) is 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea is CCOc1ccc(Cc2nc3cc(N(C)C(=O)N(CC)CC)ccc3n2CC2CC2)cc1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea?
The InChIKey is HBNYOCFTGWIISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O2/c1-5-29(6-2)26(31)28(4)21-12-15-24-23(17-21)27-25(30(24)18-20-8-9-20)16-19-10-13-22(14-11-19)32-7-3/h10-15,17,20H,5-9,16,18H2,1-4H3.
What are the key properties of 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea?
1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea has a molecular weight of 434.58 g/mol, XLogP of 5.33, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-3,3-diethyl-1-methylurea is sourced from PubChem (CID 44561377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).