4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide

C19H22N6O2 — CID 57328710

IUPAC4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCCNC(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H22N6O2/c20-16(21)12-2-6-14(7-3-12)18(26)24-10-1-11-25-19(27)15-8-4-13(5-9-15)17(22)23/h2-9H,1,10-11H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27)
InChIKeyKMMZFFKRANKTBW-UHFFFAOYSA-N
MW366.43 g/mol
LogP0.80
Rot. Bonds8

About 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide

4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide (PubChem CID 57328710) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide.

Molecular Properties

Compound Name4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide
PubChem CID57328710
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC Name4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCCNC(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H22N6O2/c20-16(21)12-2-6-14(7-3-12)18(26)24-10-1-11-25-19(27)15-8-4-13(5-9-15)17(22)23/h2-9H,1,10-11H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27)
InChIKeyKMMZFFKRANKTBW-UHFFFAOYSA-N
XLogP0.80
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 50.80
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide?
The IUPAC name of 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide (CID 57328710) is 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide.
What is the SMILES notation for 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide?
The canonical SMILES for 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide is [H]/N=C(\N)c1ccc(C(=O)NCCCNC(=O)c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide?
The InChIKey is KMMZFFKRANKTBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c20-16(21)12-2-6-14(7-3-12)18(26)24-10-1-11-25-19(27)15-8-4-13(5-9-15)17(22)23/h2-9H,1,10-11H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27).
What are the key properties of 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide?
4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide has a molecular weight of 366.43 g/mol, XLogP of 0.80, 8 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[3-[(4-carbamimidoylbenzoyl)amino]propyl]benzamide is sourced from PubChem (CID 57328710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).