2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide

C26H24N4O3 — CID 59020955

IUPAC2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cccc2C(=O)Nc2ccc(C#C)cc2)cc1)N(C)C
InChIInChI=1S/C26H24N4O3/c1-5-17-9-15-20(16-10-17)28-26(32)21-7-6-8-22(33-4)23(21)29-25(31)19-13-11-18(12-14-19)24(27)30(2)3/h1,6-16,27H,2-4H3,(H,28,32)(H,29,31)/b27-24-
InChIKeyMHWCMSUEGNBFAW-PNHLSOANSA-N
MW440.50 g/mol
LogP4.07
Rot. Bonds6

About 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide

2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide (PubChem CID 59020955) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide.

Molecular Properties

Compound Name2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
PubChem CID59020955
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide
SMILES[H]/N=C(/c1ccc(C(=O)Nc2c(OC)cccc2C(=O)Nc2ccc(C#C)cc2)cc1)N(C)C
InChIInChI=1S/C26H24N4O3/c1-5-17-9-15-20(16-10-17)28-26(32)21-7-6-8-22(33-4)23(21)29-25(31)19-13-11-18(12-14-19)24(27)30(2)3/h1,6-16,27H,2-4H3,(H,28,32)(H,29,31)/b27-24-
InChIKeyMHWCMSUEGNBFAW-PNHLSOANSA-N
XLogP4.07
TPSA94.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.07
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-ethyl-N-methylcarbamimidoyl)benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 59020941
N-(5-ethynyl-2-pyridinyl)-3-methoxy-2-[[4-(N-methyl-N-prop-2-ynylcarbamimidoyl)benzoyl]amino]benzamide
CID 142175186
5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(5-ethynyl-2-pyridinyl)-3-methoxybenzamide;ethane
CID 142175077
4-(N,N-dimethylcarbamimidoyl)-N-[2-[(4-ethynylphenyl)carbamoyl]phenyl]-2-fluorobenzamide
CID 142175200
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
2-[[4-[[ethyl(methyl)hydrazinylidene]methyl]benzoyl]amino]-5-ethynyl-N-(4-ethynylphenyl)-3-methoxybenzamide
CID 87850505
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-5-(iodomethyl)-N-[4-(iodomethyl)phenyl]-3-methoxybenzamide
CID 89387222
4-(N,N-dimethylcarbamimidoyl)-N-(2-methoxy-4-methylphenyl)benzamide
CID 89063363
2-amino-N-(4-bromophenyl)-5-chloro-3-methoxybenzamide;2-amino-N-(4-bromophenyl)-3-methoxybenzamide;2-amino-5-chloro-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;4-bromoaniline;N-(4-bromophenyl)-3-methoxy-2-nitrobenzamide;5-chloro-2-[[4-(N,N-dimethylcarbamimidoyl)-2-fluorobenzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide;5-chloro-N-(4-ethynylphenyl)-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxybenzamide;5-chloro-2-[(2-fluoro-4-isocyanobenzoyl)amino]-3-methoxy-N-[4-(2-trimethylsilylethynyl)phenyl]benzamide;3-methoxy-2-nitrobenzoic acid
CID 162012224
3-(2-carbamimidoyl-6-methoxyphenyl)-1,1-dimethylurea
CID 107469909

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide?
The IUPAC name of 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide (CID 59020955) is 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide.
What is the SMILES notation for 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide?
The canonical SMILES for 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide is [H]/N=C(/c1ccc(C(=O)Nc2c(OC)cccc2C(=O)Nc2ccc(C#C)cc2)cc1)N(C)C.
What is the InChIKey of 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide?
The InChIKey is MHWCMSUEGNBFAW-PNHLSOANSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-5-17-9-15-20(16-10-17)28-26(32)21-7-6-8-22(33-4)23(21)29-25(31)19-13-11-18(12-14-19)24(27)30(2)3/h1,6-16,27H,2-4H3,(H,28,32)(H,29,31)/b27-24-.
What are the key properties of 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide?
2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide has a molecular weight of 440.50 g/mol, XLogP of 4.07, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(N,N-dimethylcarbamimidoyl)benzoyl]amino]-N-(4-ethynylphenyl)-3-methoxybenzamide is sourced from PubChem (CID 59020955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).