1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea

C24H36N4O — CID 78150197

IUPAC1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea
SMILESCCCNC(=O)NCC1C=C(C)C(Cc2nc3c(C)cccc3[nH]2)CC1C(C)C
InChIInChI=1S/C24H36N4O/c1-6-10-25-24(29)26-14-19-11-17(5)18(12-20(19)15(2)3)13-22-27-21-9-7-8-16(4)23(21)28-22/h7-9,11,15,18-20H,6,10,12-14H2,1-5H3,(H,27,28)(H2,25,26,29)
InChIKeyAFJXSLYBUVLNIE-UHFFFAOYSA-N
MW396.58 g/mol
LogP4.98
Rot. Bonds7

About 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea

1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea (PubChem CID 78150197) has the molecular formula C24H36N4O and a molecular weight of 396.58 g/mol. Its IUPAC name is 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea.

Molecular Properties

Compound Name1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea
PubChem CID78150197
Molecular FormulaC24H36N4O
Molecular Weight396.58 g/mol
Exact Mass396.29
IUPAC Name1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea
SMILESCCCNC(=O)NCC1C=C(C)C(Cc2nc3c(C)cccc3[nH]2)CC1C(C)C
InChIInChI=1S/C24H36N4O/c1-6-10-25-24(29)26-14-19-11-17(5)18(12-20(19)15(2)3)13-22-27-21-9-7-8-16(4)23(21)28-22/h7-9,11,15,18-20H,6,10,12-14H2,1-5H3,(H,27,28)(H2,25,26,29)
InChIKeyAFJXSLYBUVLNIE-UHFFFAOYSA-N
XLogP4.98
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]propan-2-amine
CID 71693164
1-[[(1S,4S,6S)-4-[(5-methoxy-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea
CID 71693086
N-[[(1S,4S,6S)-3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]cyclobutanamine
CID 75536166
N-[(2-methoxyphenyl)methyl]-1-[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methanamine
CID 78150202
N-[[4-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-phenoxyacetamide
CID 78150169
2-ethyl-N-[[3-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]butanamide
CID 78150078
N-[[4-(1H-benzimidazol-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]methanesulfonamide
CID 78150037
methyl 2-[[(1S,4S,5S)-2-methyl-4-[(2-methylpropanoylamino)methyl]-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 71693168
methyl 2-[[4-[[[2-(dimethylamino)acetyl]amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]methyl]-3H-benzimidazole-5-carboxylate
CID 78150227
N-[[4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
CID 78150061
4-[[(1S,4S,6S)-4-(3H-imidazo[4,5-c]pyridin-2-ylmethyl)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 71693105
4-[[4-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 78150158

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea?
The IUPAC name of 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea (CID 78150197) is 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea.
What is the SMILES notation for 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea?
The canonical SMILES for 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea is CCCNC(=O)NCC1C=C(C)C(Cc2nc3c(C)cccc3[nH]2)CC1C(C)C.
What is the InChIKey of 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea?
The InChIKey is AFJXSLYBUVLNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N4O/c1-6-10-25-24(29)26-14-19-11-17(5)18(12-20(19)15(2)3)13-22-27-21-9-7-8-16(4)23(21)28-22/h7-9,11,15,18-20H,6,10,12-14H2,1-5H3,(H,27,28)(H2,25,26,29).
What are the key properties of 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea?
1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea has a molecular weight of 396.58 g/mol, XLogP of 4.98, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methyl-4-[(4-methyl-1H-benzimidazol-2-yl)methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-3-propylurea is sourced from PubChem (CID 78150197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).