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

C26H30N4O3 — CID 23283289

IUPACN-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C26H30N4O3/c1-3-32-22-15-12-20(16-23(22)33-4-2)24(26(31)29-17-18-8-6-5-7-9-18)30-21-13-10-19(11-14-21)25(27)28/h5-16,24,30H,3-4,17H2,1-2H3,(H3,27,28)(H,29,31)
InChIKeyUNPGSBXHFNJKSN-UHFFFAOYSA-N
MW446.55 g/mol
LogP4.24
Rot. Bonds11

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

N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide (PubChem CID 23283289) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide.

Molecular Properties

Compound NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide
PubChem CID23283289
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC NameN-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCC)c(OCC)c2)cc1
InChIInChI=1S/C26H30N4O3/c1-3-32-22-15-12-20(16-23(22)33-4-2)24(26(31)29-17-18-8-6-5-7-9-18)30-21-13-10-19(11-14-21)25(27)28/h5-16,24,30H,3-4,17H2,1-2H3,(H3,27,28)(H,29,31)
InChIKeyUNPGSBXHFNJKSN-UHFFFAOYSA-N
XLogP4.24
TPSA109.46 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 54.24
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-dimethoxyphenyl)acetamide
CID 23283331
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
2-[2-(benzenesulfonyl)-4-(benzyloxy)-5-methoxyphenyl]-N-benzyl-2-[(4-carbamimidoylphenyl)amino]acetamide
CID 23646463
4-{[(3,4-Diethoxyphenyl)methyl]amino}benzene-1-carboximidamide
CID 23646461
(2R)-2-({4-[Amino(imino)methyl]phenyl}amino)-N-benzyl-2-(3,4-dimethoxyphenyl)acetamide
CID 4369486
(2S)-2-{2-[4-(benzyloxy)-5-methoxy-2-(2-phenylacetyl)phenyl]-2-[(4-carbamimidoylphenyl)amino]acetamido}-2-phenylacetic acid
CID 11411220

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide?
The IUPAC name of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide (CID 23283289) is N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide.
What is the SMILES notation for N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide?
The canonical SMILES for N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide is [H]/N=C(\N)c1ccc(NC(C(=O)NCc2ccccc2)c2ccc(OCC)c(OCC)c2)cc1.
What is the InChIKey of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide?
The InChIKey is UNPGSBXHFNJKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-3-32-22-15-12-20(16-23(22)33-4-2)24(26(31)29-17-18-8-6-5-7-9-18)30-21-13-10-19(11-14-21)25(27)28/h5-16,24,30H,3-4,17H2,1-2H3,(H3,27,28)(H,29,31).
What are the key properties of N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide?
N-benzyl-2-(4-carbamimidoylanilino)-2-(3,4-diethoxyphenyl)acetamide has a molecular weight of 446.55 g/mol, XLogP of 4.24, 11 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-diethoxyphenyl)acetamide is sourced from PubChem (CID 23283289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).