2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide

C29H26N4O3 — CID 87850505

IUPAC2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
SMILESC#Cc1ccc(NC(=O)c2cc(C#C)cc(OC)c2NC(=O)c2ccc(C=NN(C)CC)cc2)cc1
InChIInChI=1S/C29H26N4O3/c1-6-20-11-15-24(16-12-20)31-29(35)25-17-21(7-2)18-26(36-5)27(25)32-28(34)23-13-9-22(10-14-23)19-30-33(4)8-3/h1-2,9-19H,8H2,3-5H3,(H,31,35)(H,32,34)
InChIKeyBPCNIGIIPJTZJG-UHFFFAOYSA-N
MW478.55 g/mol
LogP4.45
Rot. Bonds8

About 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide

2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide (PubChem CID 87850505) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide.

Molecular Properties

Compound Name2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
PubChem CID87850505
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
SMILESC#Cc1ccc(NC(=O)c2cc(C#C)cc(OC)c2NC(=O)c2ccc(C=NN(C)CC)cc2)cc1
InChIInChI=1S/C29H26N4O3/c1-6-20-11-15-24(16-12-20)31-29(35)25-17-21(7-2)18-26(36-5)27(25)32-28(34)23-13-9-22(10-14-23)19-30-33(4)8-3/h1-2,9-19H,8H2,3-5H3,(H,31,35)(H,32,34)
InChIKeyBPCNIGIIPJTZJG-UHFFFAOYSA-N
XLogP4.45
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020941
2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020955
N-(5-chloro-2-pyridinyl)-5-ethynyl-2-[[4-[[4-(hydroxymethyl)piperidin-1-yl]iminomethyl]benzoyl]amino]-3-methoxybenzamide
CID 87850419
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
5-chloro-N-(4-ethynylphenyl)-3-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020874
5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020824
N-(3,4-dimethoxyphenyl)-4-[(E)-methoxyiminomethyl]benzamide
CID 134059556
N-[4-[[(Z)-[4-(dimethylamino)phenyl]methylideneamino]carbamoyl]phenyl]-3,4,5-trimethoxybenzamide
CID 6435593
N-(4-formylphenyl)-3,4-dimethoxybenzamide
CID 106912264
5-chloro-N-(5-ethynyl-2-pyridinyl)-2-[(4-isocyanobenzoyl)amino]-3-methoxybenzamide
CID 59020945
N-[4-[acetyl(methyl)amino]phenyl]-4-(methoxyiminomethyl)benzamide
CID 103598921
N-[[4-(diethylamino)phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 2330939

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide?
The IUPAC name of 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide (CID 87850505) is 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide.
What is the SMILES notation for 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide?
The canonical SMILES for 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide is C#Cc1ccc(NC(=O)c2cc(C#C)cc(OC)c2NC(=O)c2ccc(C=NN(C)CC)cc2)cc1.
What is the InChIKey of 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide?
The InChIKey is BPCNIGIIPJTZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-6-20-11-15-24(16-12-20)31-29(35)25-17-21(7-2)18-26(36-5)27(25)32-28(34)23-13-9-22(10-14-23)19-30-33(4)8-3/h1-2,9-19H,8H2,3-5H3,(H,31,35)(H,32,34).
What are the key properties of 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide?
2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide has a molecular weight of 478.55 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide is sourced from PubChem (CID 87850505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).