4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide

C24H24ClN5O2 — CID 69342759

IUPAC4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CN(C(C)=O)c2cccc(Cl)c2)c(NCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C24H24ClN5O2/c1-15(31)30(21-4-2-3-20(25)12-21)14-19-10-9-18(23(26)27)11-22(19)29-13-16-5-7-17(8-6-16)24(28)32/h2-12,29H,13-14H2,1H3,(H3,26,27)(H2,28,32)
InChIKeyUNPYGFUKTBAJCN-UHFFFAOYSA-N
MW449.94 g/mol
LogP3.89
Rot. Bonds8

About 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide

4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide (PubChem CID 69342759) has the molecular formula C24H24ClN5O2 and a molecular weight of 449.94 g/mol. Its IUPAC name is 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide.

Molecular Properties

Compound Name4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide
PubChem CID69342759
Molecular FormulaC24H24ClN5O2
Molecular Weight449.94 g/mol
Exact Mass449.16
IUPAC Name4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide
SMILES[H]/N=C(\N)c1ccc(CN(C(C)=O)c2cccc(Cl)c2)c(NCc2ccc(C(N)=O)cc2)c1
InChIInChI=1S/C24H24ClN5O2/c1-15(31)30(21-4-2-3-20(25)12-21)14-19-10-9-18(23(26)27)11-22(19)29-13-16-5-7-17(8-6-16)24(28)32/h2-12,29H,13-14H2,1H3,(H3,26,27)(H2,28,32)
InChIKeyUNPYGFUKTBAJCN-UHFFFAOYSA-N
XLogP3.89
TPSA125.30 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.94
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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-[[2-(benzylamino)-4-carbamimidoylphenyl]methyl]-3-methylbenzamide
CID 58653887
4-[(4-chloro-2-methylanilino)methyl]benzamide
CID 43234717
N-[[2-[(3-chlorophenyl)methylamino]phenyl]methyl]-N-methylacetamide
CID 43692106
N-[[4-carbamimidoyl-2-[2-(methylamino)-2-oxoethoxy]phenyl]methyl]-3-chloro-5-hydroxy-N-phenylbenzamide;hydrochloride
CID 69346698
N-(4-amino-3-methylphenyl)-N-[[4-carbamimidoyl-2-(pyridin-2-ylmethoxy)phenyl]methyl]acetamide
CID 69306386
4-[(2-ethylanilino)methyl]benzamide
CID 28583374
N-[[4-carbamimidoyl-2-(2-hydroxyethylamino)phenyl]methyl]-3-chloro-5-hydroxybenzamide
CID 58654086
acetic acid;N-[[4-carbamimidoyl-2-[[2-[(1-methylpiperidin-4-yl)amino]-2-oxoethyl]amino]phenyl]methyl]-3-chlorobenzamide
CID 11634949
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
N-(3-chlorophenyl)-N-propylacetamide
CID 174491562
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-3-chloro-5-(2-methylpropanoylamino)benzamide
CID 58653912
4-[[[N-[(3-chlorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111305354

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide?
The IUPAC name of 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide (CID 69342759) is 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide.
What is the SMILES notation for 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide?
The canonical SMILES for 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide is [H]/N=C(\N)c1ccc(CN(C(C)=O)c2cccc(Cl)c2)c(NCc2ccc(C(N)=O)cc2)c1.
What is the InChIKey of 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide?
The InChIKey is UNPYGFUKTBAJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5O2/c1-15(31)30(21-4-2-3-20(25)12-21)14-19-10-9-18(23(26)27)11-22(19)29-13-16-5-7-17(8-6-16)24(28)32/h2-12,29H,13-14H2,1H3,(H3,26,27)(H2,28,32).
What are the key properties of 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide?
4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide has a molecular weight of 449.94 g/mol, XLogP of 3.89, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(N-acetyl-3-chloroanilino)methyl]-5-carbamimidoylanilino]methyl]benzamide is sourced from PubChem (CID 69342759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).