N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde

C37H42BrN3O3 — CID 142806107

IUPACN-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde
SMILESC=C/C=N/C=C\CCc1ccc(NC(=O)c2cccc(-c3cc(C(C)(C)C)cc4cccnc34)c2)c(Br)c1.C=O.C=O.CC
InChIInChI=1S/C33H32BrN3O.C2H6.2CH2O/c1-5-16-35-17-7-6-10-23-14-15-30(29(34)19-23)37-32(38)26-12-8-11-24(20-26)28-22-27(33(2,3)4)21-25-13-9-18-36-31(25)28;3*1-2/h5,7-9,11-22H,1,6,10H2,2-4H3,(H,37,38);1-2H3;2*1H2/b17-7-,35-16+;;;
InChIKeyMZRCXUCQIUNIBR-LCMPULAESA-N
MW656.66 g/mol
LogP9.57
Rot. Bonds8

About N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde

N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde (PubChem CID 142806107) has the molecular formula C37H42BrN3O3 and a molecular weight of 656.66 g/mol. Its IUPAC name is N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde.

Molecular Properties

Compound NameN-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde
PubChem CID142806107
Molecular FormulaC37H42BrN3O3
Molecular Weight656.66 g/mol
Exact Mass655.24
IUPAC NameN-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde
SMILESC=C/C=N/C=C\CCc1ccc(NC(=O)c2cccc(-c3cc(C(C)(C)C)cc4cccnc34)c2)c(Br)c1.C=O.C=O.CC
InChIInChI=1S/C33H32BrN3O.C2H6.2CH2O/c1-5-16-35-17-7-6-10-23-14-15-30(29(34)19-23)37-32(38)26-12-8-11-24(20-26)28-22-27(33(2,3)4)21-25-13-9-18-36-31(25)28;3*1-2/h5,7-9,11-22H,1,6,10H2,2-4H3,(H,37,38);1-2H3;2*1H2/b17-7-,35-16+;;;
InChIKeyMZRCXUCQIUNIBR-LCMPULAESA-N
XLogP9.57
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.66
LogP ≤ 59.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde 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

4-bromo-N-quinolin-7-ylbenzamide
CID 831408
2-Bromo-N-quinolin-6-yl-benzamide
CID 813516
3-bromo-N-quinolin-5-ylbenzamide
CID 930554
N-(2-tert-butylphenyl)-2-pyridin-4-ylquinoline-4-carboxamide
CID 2386554
6-bromo-2-(4-methylphenyl)-N-(pyridin-3-yl)quinoline-4-carboxamide
CID 2220526
3-bromo-2-phenyl-N-[(1S)-1-phenylpropyl]quinoline-4-carboxamide
CID 10837046
N-(4-tert-butylphenyl)-2-(quinolin-4-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-5-carboxamide
CID 24958482
US10189788, Example 48
CID 118948515
N-(4-fluoro-2-methylphenyl)-6-methyl-2-pyridin-4-ylquinoline-4-carboxamide
CID 1257011
2-(3-bromophenyl)-N-(pyridin-3-yl)quinoline-4-carboxamide
CID 1290197
2-(4-bromophenyl)-N-(pyridin-2-ylmethyl)quinoline-4-carboxamide
CID 1294296
6-bromo-2-(3-pyridinyl)-N-[4-(trifluoromethyl)phenyl]-4-quinolinecarboxamide
CID 2220749

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde?
The IUPAC name of N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde (CID 142806107) is N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde.
What is the SMILES notation for N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde?
The canonical SMILES for N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde is C=C/C=N/C=C\CCc1ccc(NC(=O)c2cccc(-c3cc(C(C)(C)C)cc4cccnc34)c2)c(Br)c1.C=O.C=O.CC.
What is the InChIKey of N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde?
The InChIKey is MZRCXUCQIUNIBR-LCMPULAESA-N. The full InChI is InChI=1S/C33H32BrN3O.C2H6.2CH2O/c1-5-16-35-17-7-6-10-23-14-15-30(29(34)19-23)37-32(38)26-12-8-11-24(20-26)28-22-27(33(2,3)4)21-25-13-9-18-36-31(25)28;3*1-2/h5,7-9,11-22H,1,6,10H2,2-4H3,(H,37,38);1-2H3;2*1H2/b17-7-,35-16+;;;.
What are the key properties of N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde?
N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde has a molecular weight of 656.66 g/mol, XLogP of 9.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-bromo-4-[(Z)-4-(prop-2-enylideneamino)but-3-enyl]phenyl]-3-(6-tert-butylquinolin-8-yl)benzamide;ethane;formaldehyde is sourced from PubChem (CID 142806107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).