2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol

C29H37BrN4O — CID 145499422

IUPAC2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol
SMILESC=C(/C=C(/NCC(CCCC)CCCc1ccccc1N)n1ncc(Br)c1C)c1ccccc1O
InChIInChI=1S/C29H37BrN4O/c1-4-5-11-23(12-10-14-24-13-6-8-16-27(24)31)19-32-29(34-22(3)26(30)20-33-34)18-21(2)25-15-7-9-17-28(25)35/h6-9,13,15-18,20,23,32,35H,2,4-5,10-12,14,19,31H2,1,3H3/b29-18-
InChIKeyZCLJTZGRLMIDNE-MIXAMLLLSA-N
MW537.55 g/mol
LogP7.17
Rot. Bonds13

About 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol

2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol (PubChem CID 145499422) has the molecular formula C29H37BrN4O and a molecular weight of 537.55 g/mol. Its IUPAC name is 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol.

Molecular Properties

Compound Name2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol
PubChem CID145499422
Molecular FormulaC29H37BrN4O
Molecular Weight537.55 g/mol
Exact Mass536.22
IUPAC Name2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol
SMILESC=C(/C=C(/NCC(CCCC)CCCc1ccccc1N)n1ncc(Br)c1C)c1ccccc1O
InChIInChI=1S/C29H37BrN4O/c1-4-5-11-23(12-10-14-24-13-6-8-16-27(24)31)19-32-29(34-22(3)26(30)20-33-34)18-21(2)25-15-7-9-17-28(25)35/h6-9,13,15-18,20,23,32,35H,2,4-5,10-12,14,19,31H2,1,3H3/b29-18-
InChIKeyZCLJTZGRLMIDNE-MIXAMLLLSA-N
XLogP7.17
TPSA76.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.55
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol 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

2-bromo-N-[(2S)-2-ethylhexyl]benzamide
CID 2287218
N-(2-ethylhexyl)-2-hydroxybenzamide
CID 66524068
(Z)-1-(4-bromo-5-methylpyrazol-1-yl)-4-ethyl-3-methylidene-N-(pyridin-3-ylmethyl)oct-1-en-1-amine;1-thiophen-3-ylethanone
CID 145499804
2-butyl-6-methylphenol;2-methylaniline
CID 70417016
2-tetradecylaniline
CID 22218918
1-butyl-2-[(3Z)-penta-1,3-dien-2-yl]benzene
CID 144862255
2-(4-fluorooctyl)phenol
CID 70022648
2-[1-(2-ethylhexyl)pyrazol-4-yl]aniline
CID 63338208
1-butyl-2-(1-fluoroethenyl)benzene
CID 143939431
2-[3-[methyl(pentan-2-yl)amino]propyl]aniline
CID 107274303
3-(2-aminophenyl)-N-(2-ethyl-4-hydroxybutyl)propanamide;hydrochloride
CID 120610920
2-bromo-N-(2-ethylhexyl)-5-methylbenzamide
CID 81109580

Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol?
The IUPAC name of 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol (CID 145499422) is 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol.
What is the SMILES notation for 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol?
The canonical SMILES for 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol is C=C(/C=C(/NCC(CCCC)CCCc1ccccc1N)n1ncc(Br)c1C)c1ccccc1O.
What is the InChIKey of 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol?
The InChIKey is ZCLJTZGRLMIDNE-MIXAMLLLSA-N. The full InChI is InChI=1S/C29H37BrN4O/c1-4-5-11-23(12-10-14-24-13-6-8-16-27(24)31)19-32-29(34-22(3)26(30)20-33-34)18-21(2)25-15-7-9-17-28(25)35/h6-9,13,15-18,20,23,32,35H,2,4-5,10-12,14,19,31H2,1,3H3/b29-18-.
What are the key properties of 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol?
2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol has a molecular weight of 537.55 g/mol, XLogP of 7.17, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-4-[2-[3-(2-aminophenyl)propyl]hexylamino]-4-(4-bromo-5-methylpyrazol-1-yl)buta-1,3-dien-2-yl]phenol is sourced from PubChem (CID 145499422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).