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

C29H26N4O3 — CID 59020941

IUPAC2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(C#C)cc2C(=O)Nc2ccc(C#C)cc2)cc1)N(C)CC
InChIInChI=1S/C29H26N4O3/c1-6-19-9-15-23(16-10-19)31-29(35)24-17-20(7-2)18-25(36-5)26(24)32-28(34)22-13-11-21(12-14-22)27(30)33(4)8-3/h1-2,9-18,30H,8H2,3-5H3,(H,31,35)(H,32,34)/b30-27-
InChIKeyKTOUTKBMJLNYHE-IKPAITLHSA-N
MW478.55 g/mol
LogP4.44
Rot. Bonds7

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

2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide (PubChem CID 59020941) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide.

Molecular Properties

Compound Name2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
PubChem CID59020941
Molecular FormulaC29H26N4O3
Molecular Weight478.55 g/mol
Exact Mass478.20
IUPAC Name2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(C#C)cc2C(=O)Nc2ccc(C#C)cc2)cc1)N(C)CC
InChIInChI=1S/C29H26N4O3/c1-6-19-9-15-23(16-10-19)31-29(35)24-17-20(7-2)18-25(36-5)26(24)32-28(34)22-13-11-21(12-14-22)27(30)33(4)8-3/h1-2,9-18,30H,8H2,3-5H3,(H,31,35)(H,32,34)/b30-27-
InChIKeyKTOUTKBMJLNYHE-IKPAITLHSA-N
XLogP4.44
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020955
2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 87850505
5-chloro-2-[[4-[N-[2-(dimethylamino)ethyl]-N-methylcarbamimidoyl]-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020824
5-chloro-N-(4-ethynylphenyl)-3-methoxy-2-[[4-(piperidine-1-carboximidoyl)benzoyl]amino]benzamide
CID 59020874
N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
CID 142175186
2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide
CID 89387222
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
5-chloro-N-(4-ethenylphenyl)-2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]benzamide
CID 59020871
1-[4-[[2-[(5-chloro-2-pyridinyl)carbamoyl]-4-ethynyl-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylic acid
CID 10281147
methyl 2-(4-ethynylanilino)prop-2-enoate
CID 88880375
4-(N,N-dimethylcarbamimidoyl)-N-(2-methoxy-4-methylphenyl)benzamide
CID 89063363
ethyl 1-[4-[[4-chloro-2-[(5-ethynyl-2-pyridinyl)carbamoyl]-6-methoxyphenyl]carbamoyl]benzenecarboximidoyl]piperidine-4-carboxylate
CID 59020758

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide?
The IUPAC name of 2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide (CID 59020941) is 2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide.
What is the SMILES notation for 2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide?
The canonical SMILES for 2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cc(C#C)cc2C(=O)Nc2ccc(C#C)cc2)cc1)N(C)CC.
What is the InChIKey of 2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide?
The InChIKey is KTOUTKBMJLNYHE-IKPAITLHSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-6-19-9-15-23(16-10-19)31-29(35)24-17-20(7-2)18-25(36-5)26(24)32-28(34)22-13-11-21(12-14-22)27(30)33(4)8-3/h1-2,9-18,30H,8H2,3-5H3,(H,31,35)(H,32,34)/b30-27-.
What are the key properties of 2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide?
2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide has a molecular weight of 478.55 g/mol, XLogP of 4.44, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide is sourced from PubChem (CID 59020941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).