2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride

C25H27Cl3N4O — CID 70277918

IUPAC2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H26Cl2N4O.ClH/c1-16(2)18-7-9-20(10-8-18)30-24(32)15-31(14-17-6-11-22(26)23(27)12-17)21-5-3-4-19(13-21)25(28)29;/h3-13,16H,14-15H2,1-2H3,(H3,28,29)(H,30,32);1H
InChIKeyVNDDJERZXREBAB-UHFFFAOYSA-N
MW505.88 g/mol
LogP6.47
Rot. Bonds8

About 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride

2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride (PubChem CID 70277918) has the molecular formula C25H27Cl3N4O and a molecular weight of 505.88 g/mol. Its IUPAC name is 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
PubChem CID70277918
Molecular FormulaC25H27Cl3N4O
Molecular Weight505.88 g/mol
Exact Mass504.13
IUPAC Name2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride
SMILESCl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C25H26Cl2N4O.ClH/c1-16(2)18-7-9-20(10-8-18)30-24(32)15-31(14-17-6-11-22(26)23(27)12-17)21-5-3-4-19(13-21)25(28)29;/h3-13,16H,14-15H2,1-2H3,(H3,28,29)(H,30,32);1H
InChIKeyVNDDJERZXREBAB-UHFFFAOYSA-N
XLogP6.47
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.88
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride?
The IUPAC name of 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride (CID 70277918) is 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride is Cl.[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride?
The InChIKey is VNDDJERZXREBAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2N4O.ClH/c1-16(2)18-7-9-20(10-8-18)30-24(32)15-31(14-17-6-11-22(26)23(27)12-17)21-5-3-4-19(13-21)25(28)29;/h3-13,16H,14-15H2,1-2H3,(H3,28,29)(H,30,32);1H.
What are the key properties of 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride?
2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride has a molecular weight of 505.88 g/mol, XLogP of 6.47, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamimidoyl-N-[(3,4-dichlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide;hydrochloride is sourced from PubChem (CID 70277918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).