N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide

C24H26N4O3 — CID 23283331

IUPACN-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H26N4O3/c1-30-20-13-10-18(14-21(20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-11-8-17(9-12-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)
InChIKeyBMQMRSICTKGCCO-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.46
Rot. Bonds9

About N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide

N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide (PubChem CID 23283331) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide
PubChem CID23283331
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C24H26N4O3/c1-30-20-13-10-18(14-21(20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-11-8-17(9-12-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)
InChIKeyBMQMRSICTKGCCO-UHFFFAOYSA-N
XLogP3.46
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 53.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-[(R)-2-(4-Benzyloxy-3-Methoxy-Phenyl)-2-(4-Carbamimidoyl-Phenylamino)-Acetylamino]-Phenyl-Acetic Acid
CID 5287506
N-benzyl-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9848592
N-benzyl-2-[4-(benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 9870910
2-[4-(Benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetic acid
CID 22039255
2-[4-(Benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetic acid
CID 22039455
N-benzyl-2-[(4-carbamimidoylphenyl)amino]-2-(3,4-diethoxyphenyl)acetamide
CID 23283289
4-({[4-(Benzyloxy)-3-methoxyphenyl]methyl}amino)benzene-1-carboximidamide
CID 23646462
4-[2-Benzenesulfonylamino-1-(3-ethoxy-4-isopropoxy-phenyl)-2-oxo-ethylamino]-benzamidine
CID 22351285
(2R)-2-({4-[Amino(imino)methyl]phenyl}amino)-N-benzyl-2-(3,4-dimethoxyphenyl)acetamide
CID 4369486
5-(3,4-Dimethoxy-phenyl)-1-phenyl-3-phenylamino-1,5-dihydro-pyrrol-2-one
CID 3730284
2-[3-(4-Carbamimidoyl-phenyl)-ureido]-N-[(S)-1-(3-methoxy-phenyl)-ethyl]-acetamide
CID 11164549
N-[4-({[2-(3,4-dimethoxyphenyl)ethyl]amino}carbonyl)phenyl]-4-methoxybenzamide
CID 1300194

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide?
The IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide (CID 23283331) is N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide?
The canonical SMILES for N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide is [H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide?
The InChIKey is BMQMRSICTKGCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-30-20-13-10-18(14-21(20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-11-8-17(9-12-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29).
What are the key properties of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide?
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 418.50 g/mol, XLogP of 3.46, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23283331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).