N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide

C30H28ClN5O — CID 46219332

IUPACN-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide
SMILESO=C(Cn1ccnc1)N(CCCNc1ccnc2cc(Cl)ccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28ClN5O/c31-25-12-13-26-27(14-16-34-28(26)20-25)33-15-7-18-36(29(37)21-35-19-17-32-22-35)30(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-14,16-17,19-20,22,30H,7,15,18,21H2,(H,33,34)
InChIKeyDVKUJWOBLOSSOW-UHFFFAOYSA-N
MW510.04 g/mol
LogP6.21
Rot. Bonds10

About N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide

N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide (PubChem CID 46219332) has the molecular formula C30H28ClN5O and a molecular weight of 510.04 g/mol. Its IUPAC name is N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide.

Molecular Properties

Compound NameN-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide
PubChem CID46219332
Molecular FormulaC30H28ClN5O
Molecular Weight510.04 g/mol
Exact Mass509.20
IUPAC NameN-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide
SMILESO=C(Cn1ccnc1)N(CCCNc1ccnc2cc(Cl)ccc12)C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28ClN5O/c31-25-12-13-26-27(14-16-34-28(26)20-25)33-15-7-18-36(29(37)21-35-19-17-32-22-35)30(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-14,16-17,19-20,22,30H,7,15,18,21H2,(H,33,34)
InChIKeyDVKUJWOBLOSSOW-UHFFFAOYSA-N
XLogP6.21
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.04
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide?
The IUPAC name of N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide (CID 46219332) is N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide.
What is the SMILES notation for N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide?
The canonical SMILES for N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide is O=C(Cn1ccnc1)N(CCCNc1ccnc2cc(Cl)ccc12)C(c1ccccc1)c1ccccc1.
What is the InChIKey of N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide?
The InChIKey is DVKUJWOBLOSSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O/c31-25-12-13-26-27(14-16-34-28(26)20-25)33-15-7-18-36(29(37)21-35-19-17-32-22-35)30(23-8-3-1-4-9-23)24-10-5-2-6-11-24/h1-6,8-14,16-17,19-20,22,30H,7,15,18,21H2,(H,33,34).
What are the key properties of N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide?
N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide has a molecular weight of 510.04 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzhydryl-N-[3-[(7-chloroquinolin-4-yl)amino]propyl]-2-imidazol-1-ylacetamide is sourced from PubChem (CID 46219332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).