N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine

C22H33ClN4 — CID 87390015

IUPACN-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)/N=C(\c1ccccc1Cl)n1ccnc1
InChIInChI=1S/C22H33ClN4/c1-3-5-7-11-16-27(17-12-8-6-4-2)25-22(26-18-15-24-19-26)20-13-9-10-14-21(20)23/h9-10,13-15,18-19H,3-8,11-12,16-17H2,1-2H3/b25-22+
InChIKeyYULAJNJSRAWGNV-YYDJUVGSSA-N
MW388.99 g/mol
LogP6.21
Rot. Bonds12

About N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine

N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine (PubChem CID 87390015) has the molecular formula C22H33ClN4 and a molecular weight of 388.99 g/mol. Its IUPAC name is N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine.

Molecular Properties

Compound NameN-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine
PubChem CID87390015
Molecular FormulaC22H33ClN4
Molecular Weight388.99 g/mol
Exact Mass388.24
IUPAC NameN-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine
SMILESCCCCCCN(CCCCCC)/N=C(\c1ccccc1Cl)n1ccnc1
InChIInChI=1S/C22H33ClN4/c1-3-5-7-11-16-27(17-12-8-6-4-2)25-22(26-18-15-24-19-26)20-13-9-10-14-21(20)23/h9-10,13-15,18-19H,3-8,11-12,16-17H2,1-2H3/b25-22+
InChIKeyYULAJNJSRAWGNV-YYDJUVGSSA-N
XLogP6.21
TPSA33.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.99
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-propylpropan-1-amine
CID 87389277
N-[[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-methylmethanamine
CID 67414581
N-[[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-ethyl-3-methylbutan-1-amine
CID 67412965
4-tert-butyl-N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-ethylaniline
CID 87390292
4-tert-butyl-N-[[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-ethylaniline
CID 67414712
N-ethyl-N-[(Z)-[imidazol-1-yl-[2-(2-phenoxyethoxy)phenyl]methylidene]amino]ethanamine
CID 87390011
N-(azepan-1-yl)-1-imidazol-1-yl-1-(2-octoxyphenyl)methanimine
CID 67412141
imidazol-1-yl-(2-octadecoxyphenyl)methanone
CID 58661296
1-imidazol-1-yl-1-(2-pentoxyphenyl)-N-piperidin-1-ylmethanimine
CID 67412800
1-[1-(2-hexoxyphenyl)prop-1-enyl]imidazole
CID 70426848
N-[[imidazol-1-yl-[2-(2-phenylethoxy)phenyl]methylidene]amino]-N-methylmethanamine
CID 67414235
N-[(Z)-[imidazol-1-yl-[2-[(Z)-prop-1-enoxy]phenyl]methylidene]amino]-N-methylmethanamine
CID 87390434

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine?
The IUPAC name of N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine (CID 87390015) is N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine.
What is the SMILES notation for N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine?
The canonical SMILES for N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine is CCCCCCN(CCCCCC)/N=C(\c1ccccc1Cl)n1ccnc1.
What is the InChIKey of N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine?
The InChIKey is YULAJNJSRAWGNV-YYDJUVGSSA-N. The full InChI is InChI=1S/C22H33ClN4/c1-3-5-7-11-16-27(17-12-8-6-4-2)25-22(26-18-15-24-19-26)20-13-9-10-14-21(20)23/h9-10,13-15,18-19H,3-8,11-12,16-17H2,1-2H3/b25-22+.
What are the key properties of N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine?
N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine has a molecular weight of 388.99 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(2-chlorophenyl)-imidazol-1-ylmethylidene]amino]-N-hexylhexan-1-amine is sourced from PubChem (CID 87390015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).