N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide

C24H26N4O3 — CID 23283482

IUPACN-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C24H26N4O3/c1-30-20-12-18(13-21(14-20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-10-8-17(9-11-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)
InChIKeyUKPVGNCXJVFUSG-UHFFFAOYSA-N
MW418.50 g/mol
LogP3.46
Rot. Bonds9

About N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide

N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide (PubChem CID 23283482) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
PubChem CID23283482
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C24H26N4O3/c1-30-20-12-18(13-21(14-20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-10-8-17(9-11-19)23(25)26/h3-14,22,28H,15H2,1-2H3,(H3,25,26)(H,27,29)
InChIKeyUKPVGNCXJVFUSG-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

N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide
CID 23283308
N-benzyl-2-(4-carbamimidoylanilino)-2-(3-methoxy-5-phenylmethoxyphenyl)acetamide;hydrochloride
CID 23283307
(2S)-N-benzyl-2-[3,5-bis(phenylmethoxy)phenyl]-2-(4-carbamimidoylanilino)acetamide;hydrochloride
CID 70280303
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 23283614
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(2-hydroxy-4-methoxyphenyl)acetamide;hydrochloride
CID 70280828
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxy-4-nitrophenyl)acetamide;hydrochloride
CID 70282332
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861
(2R)-2-(4-carbamimidoylanilino)-N-[(3,4-dimethoxyphenyl)methyl]-2-(3,4,5-trimethoxyphenyl)acetamide;hydrochloride
CID 70004631
acetic acid;N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-[(4-phenylphenyl)methoxy]phenyl]acetamide
CID 70282706
(2S)-N-benzyl-2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-phenylmethoxyphenyl)acetamide;hydrochloride
CID 70280999
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
(2R)-N-benzyl-2-(4-carbamimidoylanilino)-2-[3-methoxy-4-(2-morpholin-4-ylethoxy)phenyl]acetamide
CID 70003659

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide?
The IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide (CID 23283482) is N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide?
The canonical SMILES for N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide is [H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetamide?
The InChIKey is UKPVGNCXJVFUSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-30-20-12-18(13-21(14-20)31-2)22(24(29)27-15-16-6-4-3-5-7-16)28-19-10-8-17(9-11-19)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-(3,5-dimethoxyphenyl)acetamide?
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,5-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-(3,5-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23283482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).