N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide

C30H30ClN3O3 — CID 134369611

IUPACN-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)C(C)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C30H30ClN3O3/c1-20(22-8-5-10-25(31)16-22)34(30(35)24-12-13-27(36-2)28(17-24)37-3)18-21-7-4-9-23(15-21)26-19-33-14-6-11-29(33)32-26/h4-5,7-10,12-13,15-17,19-20H,6,11,14,18H2,1-3H3
InChIKeyFDGNYCZLVIJBQY-UHFFFAOYSA-N
MW516.04 g/mol
LogP6.57
Rot. Bonds8

About N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide

N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide (PubChem CID 134369611) has the molecular formula C30H30ClN3O3 and a molecular weight of 516.04 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide
PubChem CID134369611
Molecular FormulaC30H30ClN3O3
Molecular Weight516.04 g/mol
Exact Mass515.20
IUPAC NameN-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)C(C)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C30H30ClN3O3/c1-20(22-8-5-10-25(31)16-22)34(30(35)24-12-13-27(36-2)28(17-24)37-3)18-21-7-4-9-23(15-21)26-19-33-14-6-11-29(33)32-26/h4-5,7-10,12-13,15-17,19-20H,6,11,14,18H2,1-3H3
InChIKeyFDGNYCZLVIJBQY-UHFFFAOYSA-N
XLogP6.57
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide (CID 134369611) is N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)N(Cc2cccc(-c3cn4c(n3)CCC4)c2)C(C)c2cccc(Cl)c2)cc1OC.
What is the InChIKey of N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide?
The InChIKey is FDGNYCZLVIJBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3/c1-20(22-8-5-10-25(31)16-22)34(30(35)24-12-13-27(36-2)28(17-24)37-3)18-21-7-4-9-23(15-21)26-19-33-14-6-11-29(33)32-26/h4-5,7-10,12-13,15-17,19-20H,6,11,14,18H2,1-3H3.
What are the key properties of N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide?
N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide has a molecular weight of 516.04 g/mol, XLogP of 6.57, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)ethyl]-N-[[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-yl)phenyl]methyl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 134369611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).