N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide

C22H22Cl2N4O — CID 146370820

IUPACN-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cn2ccnc2)cc(N2CCCC2)c1
InChIInChI=1S/C22H22Cl2N4O/c23-20-4-3-16(11-21(20)24)13-26-22(29)18-9-17(14-27-8-5-25-15-27)10-19(12-18)28-6-1-2-7-28/h3-5,8-12,15H,1-2,6-7,13-14H2,(H,26,29)
InChIKeyBDOCXEVVVXWIRT-UHFFFAOYSA-N
MW429.35 g/mol
LogP4.77
Rot. Bonds6

About N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide

N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide (PubChem CID 146370820) has the molecular formula C22H22Cl2N4O and a molecular weight of 429.35 g/mol. Its IUPAC name is N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide
PubChem CID146370820
Molecular FormulaC22H22Cl2N4O
Molecular Weight429.35 g/mol
Exact Mass428.12
IUPAC NameN-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide
SMILESO=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cn2ccnc2)cc(N2CCCC2)c1
InChIInChI=1S/C22H22Cl2N4O/c23-20-4-3-16(11-21(20)24)13-26-22(29)18-9-17(14-27-8-5-25-15-27)10-19(12-18)28-6-1-2-7-28/h3-5,8-12,15H,1-2,6-7,13-14H2,(H,26,29)
InChIKeyBDOCXEVVVXWIRT-UHFFFAOYSA-N
XLogP4.77
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.35
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide (CID 146370820) is N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide is O=C(NCc1ccc(Cl)c(Cl)c1)c1cc(Cn2ccnc2)cc(N2CCCC2)c1.
What is the InChIKey of N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide?
The InChIKey is BDOCXEVVVXWIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2N4O/c23-20-4-3-16(11-21(20)24)13-26-22(29)18-9-17(14-27-8-5-25-15-27)10-19(12-18)28-6-1-2-7-28/h3-5,8-12,15H,1-2,6-7,13-14H2,(H,26,29).
What are the key properties of N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide?
N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide has a molecular weight of 429.35 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-dichlorophenyl)methyl]-3-(imidazol-1-ylmethyl)-5-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 146370820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).