2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide

C25H27ClN4O — CID 70278184

IUPAC2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C25H27ClN4O/c1-17(2)19-9-11-22(12-10-19)29-24(31)16-30(15-18-5-3-7-21(26)13-18)23-8-4-6-20(14-23)25(27)28/h3-14,17H,15-16H2,1-2H3,(H3,27,28)(H,29,31)
InChIKeyOVYITCMCIHNPSD-UHFFFAOYSA-N
MW434.97 g/mol
LogP5.39
Rot. Bonds8

About 2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide

2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 70278184) has the molecular formula C25H27ClN4O and a molecular weight of 434.97 g/mol. Its IUPAC name is 2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID70278184
Molecular FormulaC25H27ClN4O
Molecular Weight434.97 g/mol
Exact Mass434.19
IUPAC Name2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide
SMILES[H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2cccc(Cl)c2)c1
InChIInChI=1S/C25H27ClN4O/c1-17(2)19-9-11-22(12-10-19)29-24(31)16-30(15-18-5-3-7-21(26)13-18)23-8-4-6-20(14-23)25(27)28/h3-14,17H,15-16H2,1-2H3,(H3,27,28)(H,29,31)
InChIKeyOVYITCMCIHNPSD-UHFFFAOYSA-N
XLogP5.39
TPSA82.21 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.97
LogP ≤ 55.39
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-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide (CID 70278184) is 2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide is [H]/N=C(\N)c1cccc(N(CC(=O)Nc2ccc(C(C)C)cc2)Cc2cccc(Cl)c2)c1.
What is the InChIKey of 2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is OVYITCMCIHNPSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O/c1-17(2)19-9-11-22(12-10-19)29-24(31)16-30(15-18-5-3-7-21(26)13-18)23-8-4-6-20(14-23)25(27)28/h3-14,17H,15-16H2,1-2H3,(H3,27,28)(H,29,31).
What are the key properties of 2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide?
2-[3-carbamimidoyl-N-[(3-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 434.97 g/mol, XLogP of 5.39, 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-chlorophenyl)methyl]anilino]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 70278184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).