N,N'-bis(4-carbamimidoylphenyl)butanediamide

C18H20N6O2 — CID 44610718

IUPACN,N'-bis(4-carbamimidoylphenyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H20N6O2/c19-17(20)11-1-5-13(6-2-11)23-15(25)9-10-16(26)24-14-7-3-12(4-8-14)18(21)22/h1-8H,9-10H2,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26)
InChIKeyRAUHITYDUGZZAZ-UHFFFAOYSA-N
MW352.40 g/mol
LogP1.61
Rot. Bonds7

About N,N'-bis(4-carbamimidoylphenyl)butanediamide

N,N'-bis(4-carbamimidoylphenyl)butanediamide (PubChem CID 44610718) has the molecular formula C18H20N6O2 and a molecular weight of 352.40 g/mol. Its IUPAC name is N,N'-bis(4-carbamimidoylphenyl)butanediamide.

Molecular Properties

Compound NameN,N'-bis(4-carbamimidoylphenyl)butanediamide
PubChem CID44610718
Molecular FormulaC18H20N6O2
Molecular Weight352.40 g/mol
Exact Mass352.16
IUPAC NameN,N'-bis(4-carbamimidoylphenyl)butanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C18H20N6O2/c19-17(20)11-1-5-13(6-2-11)23-15(25)9-10-16(26)24-14-7-3-12(4-8-14)18(21)22/h1-8H,9-10H2,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26)
InChIKeyRAUHITYDUGZZAZ-UHFFFAOYSA-N
XLogP1.61
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.40
LogP ≤ 51.61
H-Bond Donors ≤ 56
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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Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-carbamimidoylphenyl)butanediamide?
The IUPAC name of N,N'-bis(4-carbamimidoylphenyl)butanediamide (CID 44610718) is N,N'-bis(4-carbamimidoylphenyl)butanediamide.
What is the SMILES notation for N,N'-bis(4-carbamimidoylphenyl)butanediamide?
The canonical SMILES for N,N'-bis(4-carbamimidoylphenyl)butanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of N,N'-bis(4-carbamimidoylphenyl)butanediamide?
The InChIKey is RAUHITYDUGZZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O2/c19-17(20)11-1-5-13(6-2-11)23-15(25)9-10-16(26)24-14-7-3-12(4-8-14)18(21)22/h1-8H,9-10H2,(H3,19,20)(H3,21,22)(H,23,25)(H,24,26).
What are the key properties of N,N'-bis(4-carbamimidoylphenyl)butanediamide?
N,N'-bis(4-carbamimidoylphenyl)butanediamide has a molecular weight of 352.40 g/mol, XLogP of 1.61, 7 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(4-carbamimidoylphenyl)butanediamide is sourced from PubChem (CID 44610718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).