N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine

C18H24ClN5 — CID 131891415

IUPACN-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine
SMILESCCCCc1ncc(CNCCCc2nc3ccc(Cl)cc3[nH]2)[nH]1
InChIInChI=1S/C18H24ClN5/c1-2-3-5-17-21-12-14(22-17)11-20-9-4-6-18-23-15-8-7-13(19)10-16(15)24-18/h7-8,10,12,20H,2-6,9,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyXFYMCOVZMFIEBZ-UHFFFAOYSA-N
MW345.88 g/mol
LogP4.00
Rot. Bonds9

About N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine

N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine (PubChem CID 131891415) has the molecular formula C18H24ClN5 and a molecular weight of 345.88 g/mol. Its IUPAC name is N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine
PubChem CID131891415
Molecular FormulaC18H24ClN5
Molecular Weight345.88 g/mol
Exact Mass345.17
IUPAC NameN-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine
SMILESCCCCc1ncc(CNCCCc2nc3ccc(Cl)cc3[nH]2)[nH]1
InChIInChI=1S/C18H24ClN5/c1-2-3-5-17-21-12-14(22-17)11-20-9-4-6-18-23-15-8-7-13(19)10-16(15)24-18/h7-8,10,12,20H,2-6,9,11H2,1H3,(H,21,22)(H,23,24)
InChIKeyXFYMCOVZMFIEBZ-UHFFFAOYSA-N
XLogP4.00
TPSA69.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.88
LogP ≤ 54.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine?
The IUPAC name of N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine (CID 131891415) is N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine.
What is the SMILES notation for N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine?
The canonical SMILES for N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine is CCCCc1ncc(CNCCCc2nc3ccc(Cl)cc3[nH]2)[nH]1.
What is the InChIKey of N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine?
The InChIKey is XFYMCOVZMFIEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5/c1-2-3-5-17-21-12-14(22-17)11-20-9-4-6-18-23-15-8-7-13(19)10-16(15)24-18/h7-8,10,12,20H,2-6,9,11H2,1H3,(H,21,22)(H,23,24).
What are the key properties of N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine?
N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine has a molecular weight of 345.88 g/mol, XLogP of 4.00, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine is sourced from PubChem (CID 131891415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).