4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide

C21H26N6O2 — CID 10178759

IUPAC4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCCCCNC(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H26N6O2/c22-18(23)14-4-8-16(9-5-14)20(28)26-12-2-1-3-13-27-21(29)17-10-6-15(7-11-17)19(24)25/h4-11H,1-3,12-13H2,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29)
InChIKeyVDGQSXQXRWMNOY-UHFFFAOYSA-N
MW394.48 g/mol
LogP1.58
Rot. Bonds10

About 4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide

4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide (PubChem CID 10178759) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide.

Molecular Properties

Compound Name4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide
PubChem CID10178759
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide
SMILES[H]/N=C(\N)c1ccc(C(=O)NCCCCCNC(=O)c2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H26N6O2/c22-18(23)14-4-8-16(9-5-14)20(28)26-12-2-1-3-13-27-21(29)17-10-6-15(7-11-17)19(24)25/h4-11H,1-3,12-13H2,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29)
InChIKeyVDGQSXQXRWMNOY-UHFFFAOYSA-N
XLogP1.58
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 51.58
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-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide?
The IUPAC name of 4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide (CID 10178759) is 4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide.
What is the SMILES notation for 4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide?
The canonical SMILES for 4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide is [H]/N=C(\N)c1ccc(C(=O)NCCCCCNC(=O)c2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of 4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide?
The InChIKey is VDGQSXQXRWMNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c22-18(23)14-4-8-16(9-5-14)20(28)26-12-2-1-3-13-27-21(29)17-10-6-15(7-11-17)19(24)25/h4-11H,1-3,12-13H2,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29).
What are the key properties of 4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide?
4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide has a molecular weight of 394.48 g/mol, XLogP of 1.58, 10 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbamimidoyl-N-[5-[(4-carbamimidoylbenzoyl)amino]pentyl]benzamide is sourced from PubChem (CID 10178759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).