N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide

C35H34N4O5 — CID 23433342

IUPACN-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide
SMILESCCOc1cc(C2=NN(C(=O)c3cccc(NC(=O)c4ccc(NC(=O)c5cccc(C)c5)cc4)c3)CCC2)ccc1OC
InChIInChI=1S/C35H34N4O5/c1-4-44-32-22-25(15-18-31(32)43-3)30-12-7-19-39(38-30)35(42)27-10-6-11-29(21-27)37-33(40)24-13-16-28(17-14-24)36-34(41)26-9-5-8-23(2)20-26/h5-6,8-11,13-18,20-22H,4,7,12,19H2,1-3H3,(H,36,41)(H,37,40)
InChIKeyDKHFOWQJZCPPPM-UHFFFAOYSA-N
MW590.68 g/mol
LogP6.55
Rot. Bonds9

About N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide

N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide (PubChem CID 23433342) has the molecular formula C35H34N4O5 and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide
PubChem CID23433342
Molecular FormulaC35H34N4O5
Molecular Weight590.68 g/mol
Exact Mass590.25
IUPAC NameN-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide
SMILESCCOc1cc(C2=NN(C(=O)c3cccc(NC(=O)c4ccc(NC(=O)c5cccc(C)c5)cc4)c3)CCC2)ccc1OC
InChIInChI=1S/C35H34N4O5/c1-4-44-32-22-25(15-18-31(32)43-3)30-12-7-19-39(38-30)35(42)27-10-6-11-29(21-27)37-33(40)24-13-16-28(17-14-24)36-34(41)26-9-5-8-23(2)20-26/h5-6,8-11,13-18,20-22H,4,7,12,19H2,1-3H3,(H,36,41)(H,37,40)
InChIKeyDKHFOWQJZCPPPM-UHFFFAOYSA-N
XLogP6.55
TPSA109.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 56.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(4-methylbenzoyl)amino]benzamide
CID 23433313
N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-3-[(3-nitrobenzoyl)amino]benzamide
CID 23433358
N-[3-[6-(3,4-dimethoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]pyridine-4-carboxamide;hydrochloride
CID 18403713
N-[4-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]-4-[(4-nitrobenzoyl)amino]benzamide
CID 23433311
N-[4-[[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-nitrobenzamide
CID 23433357
(4-aminophenyl)-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]methanone
CID 11394068
[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazin-2-yl]-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]methanone
CID 10163971
ethyl N-[4-[6-(3-methoxy-4-methylphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamate
CID 142045166
N-[3-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]pyrazine-2-carboxamide
CID 18403614
3-[(4-ethoxy-3-methoxybenzoyl)amino]benzoic acid
CID 45426053
N-[3-[(3-ethoxy-4-methoxybenzoyl)amino]phenyl]pyridine-4-carboxamide
CID 39676955
N-[4-[6-(3-cyclopentyloxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]thiophene-2-carboxamide
CID 18403652

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide?
The IUPAC name of N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide (CID 23433342) is N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide.
What is the SMILES notation for N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide?
The canonical SMILES for N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide is CCOc1cc(C2=NN(C(=O)c3cccc(NC(=O)c4ccc(NC(=O)c5cccc(C)c5)cc4)c3)CCC2)ccc1OC.
What is the InChIKey of N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide?
The InChIKey is DKHFOWQJZCPPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N4O5/c1-4-44-32-22-25(15-18-31(32)43-3)30-12-7-19-39(38-30)35(42)27-10-6-11-29(21-27)37-33(40)24-13-16-28(17-14-24)36-34(41)26-9-5-8-23(2)20-26/h5-6,8-11,13-18,20-22H,4,7,12,19H2,1-3H3,(H,36,41)(H,37,40).
What are the key properties of N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide?
N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide has a molecular weight of 590.68 g/mol, XLogP of 6.55, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[6-(3-ethoxy-4-methoxyphenyl)-4,5-dihydro-3H-pyridazine-2-carbonyl]phenyl]carbamoyl]phenyl]-3-methylbenzamide is sourced from PubChem (CID 23433342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).