1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea

C25H32N4O2 — CID 22181403

IUPAC1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)NC(C)C)ccc3n2CC2CC2)cc1
InChIInChI=1S/C25H32N4O2/c1-5-31-21-11-8-18(9-12-21)14-24-27-22-15-20(28(4)25(30)26-17(2)3)10-13-23(22)29(24)16-19-6-7-19/h8-13,15,17,19H,5-7,14,16H2,1-4H3,(H,26,30)
InChIKeyNLFLRMAYNFDYHX-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.99
Rot. Bonds8

About 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea

1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea (PubChem CID 22181403) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea
PubChem CID22181403
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Name1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea
SMILESCCOc1ccc(Cc2nc3cc(N(C)C(=O)NC(C)C)ccc3n2CC2CC2)cc1
InChIInChI=1S/C25H32N4O2/c1-5-31-21-11-8-18(9-12-21)14-24-27-22-15-20(28(4)25(30)26-17(2)3)10-13-23(22)29(24)16-19-6-7-19/h8-13,15,17,19H,5-7,14,16H2,1-4H3,(H,26,30)
InChIKeyNLFLRMAYNFDYHX-UHFFFAOYSA-N
XLogP4.99
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea?
The IUPAC name of 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea (CID 22181403) is 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea.
What is the SMILES notation for 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea?
The canonical SMILES for 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea is CCOc1ccc(Cc2nc3cc(N(C)C(=O)NC(C)C)ccc3n2CC2CC2)cc1.
What is the InChIKey of 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea?
The InChIKey is NLFLRMAYNFDYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-5-31-21-11-8-18(9-12-21)14-24-27-22-15-20(28(4)25(30)26-17(2)3)10-13-23(22)29(24)16-19-6-7-19/h8-13,15,17,19H,5-7,14,16H2,1-4H3,(H,26,30).
What are the key properties of 1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea?
1-[1-(cyclopropylmethyl)-2-[(4-ethoxyphenyl)methyl]benzimidazol-5-yl]-1-methyl-3-propan-2-ylurea has a molecular weight of 420.56 g/mol, XLogP of 4.99, 8 rotatable bonds, 1 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]-1-methyl-3-propan-2-ylurea is sourced from PubChem (CID 22181403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).