N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

C28H35N3O3 — CID 66790670

IUPACN-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCCOc1cc(C)c(CN(C(=O)c2ccc(-n3cnc(C)c3)c(OC)c2)C2CC2)cc1C(C)C
InChIInChI=1S/C28H35N3O3/c1-7-34-26-12-19(4)22(13-24(26)18(2)3)16-31(23-9-10-23)28(32)21-8-11-25(27(14-21)33-6)30-15-20(5)29-17-30/h8,11-15,17-18,23H,7,9-10,16H2,1-6H3
InChIKeyKTAKRFGYAFHZTJ-UHFFFAOYSA-N
MW461.61 g/mol
LogP5.82
Rot. Bonds9

About N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide

N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (PubChem CID 66790670) has the molecular formula C28H35N3O3 and a molecular weight of 461.61 g/mol. Its IUPAC name is N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
PubChem CID66790670
Molecular FormulaC28H35N3O3
Molecular Weight461.61 g/mol
Exact Mass461.27
IUPAC NameN-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide
SMILESCCOc1cc(C)c(CN(C(=O)c2ccc(-n3cnc(C)c3)c(OC)c2)C2CC2)cc1C(C)C
InChIInChI=1S/C28H35N3O3/c1-7-34-26-12-19(4)22(13-24(26)18(2)3)16-31(23-9-10-23)28(32)21-8-11-25(27(14-21)33-6)30-15-20(5)29-17-30/h8,11-15,17-18,23H,7,9-10,16H2,1-6H3
InChIKeyKTAKRFGYAFHZTJ-UHFFFAOYSA-N
XLogP5.82
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.61
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The IUPAC name of N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide (CID 66790670) is N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The canonical SMILES for N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is CCOc1cc(C)c(CN(C(=O)c2ccc(-n3cnc(C)c3)c(OC)c2)C2CC2)cc1C(C)C.
What is the InChIKey of N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
The InChIKey is KTAKRFGYAFHZTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O3/c1-7-34-26-12-19(4)22(13-24(26)18(2)3)16-31(23-9-10-23)28(32)21-8-11-25(27(14-21)33-6)30-15-20(5)29-17-30/h8,11-15,17-18,23H,7,9-10,16H2,1-6H3.
What are the key properties of N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide?
N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide has a molecular weight of 461.61 g/mol, XLogP of 5.82, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-N-[(4-ethoxy-2-methyl-5-propan-2-ylphenyl)methyl]-3-methoxy-4-(4-methylimidazol-1-yl)benzamide is sourced from PubChem (CID 66790670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).