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

C22H28N6O2 — CID 44610720

IUPACN,N'-bis(4-carbamimidoylphenyl)octanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H28N6O2/c23-21(24)15-7-11-17(12-8-15)27-19(29)5-3-1-2-4-6-20(30)28-18-13-9-16(10-14-18)22(25)26/h7-14H,1-6H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)
InChIKeyWRAYVJYZRMFQRB-UHFFFAOYSA-N
MW408.51 g/mol
LogP3.17
Rot. Bonds11

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

N,N'-bis(4-carbamimidoylphenyl)octanediamide (PubChem CID 44610720) has the molecular formula C22H28N6O2 and a molecular weight of 408.51 g/mol. Its IUPAC name is N,N'-bis(4-carbamimidoylphenyl)octanediamide.

Molecular Properties

Compound NameN,N'-bis(4-carbamimidoylphenyl)octanediamide
PubChem CID44610720
Molecular FormulaC22H28N6O2
Molecular Weight408.51 g/mol
Exact Mass408.23
IUPAC NameN,N'-bis(4-carbamimidoylphenyl)octanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C22H28N6O2/c23-21(24)15-7-11-17(12-8-15)27-19(29)5-3-1-2-4-6-20(30)28-18-13-9-16(10-14-18)22(25)26/h7-14H,1-6H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)
InChIKeyWRAYVJYZRMFQRB-UHFFFAOYSA-N
XLogP3.17
TPSA157.94 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.51
LogP ≤ 53.17
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'}

Analyze N,N'-bis(4-carbamimidoylphenyl)octanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Semapimod
CID 5745214
Propanamide, N-(3-methylphenyl)-3-phenyl-
CID 532827
4',4''-Methylenebis(acetanilide)
CID 94990
N,2-Diphenylacetamide
CID 225533
N1-(biphenyl-4-yl)-N8-hydroxyoctanediamide
CID 25032059
N1,N5-Bis[4-(aminoiminomethyl)phenyl]pentanediamide
CID 3010934
Upcmld05admt002042
CID 316235
N(1),N(6)-Bis(3-methylphenyl)hexanediamide
CID 1752804
N(1),N(6)-Bis(4-methylphenyl)hexanediamide
CID 3113761
8-Methyl-4-phenyl-1,3-dihydro-2H-1,5-benzodiazepin-2-one
CID 353213
N,N'-4,4'-biphenyldiyldibutanamide
CID 790240
2-phenyl-N-(4-propan-2-ylphenyl)butanamide
CID 3145065

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-carbamimidoylphenyl)octanediamide?
The IUPAC name of N,N'-bis(4-carbamimidoylphenyl)octanediamide (CID 44610720) is N,N'-bis(4-carbamimidoylphenyl)octanediamide.
What is the SMILES notation for N,N'-bis(4-carbamimidoylphenyl)octanediamide?
The canonical SMILES for N,N'-bis(4-carbamimidoylphenyl)octanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCCCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of N,N'-bis(4-carbamimidoylphenyl)octanediamide?
The InChIKey is WRAYVJYZRMFQRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2/c23-21(24)15-7-11-17(12-8-15)27-19(29)5-3-1-2-4-6-20(30)28-18-13-9-16(10-14-18)22(25)26/h7-14H,1-6H2,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30).
What are the key properties of N,N'-bis(4-carbamimidoylphenyl)octanediamide?
N,N'-bis(4-carbamimidoylphenyl)octanediamide has a molecular weight of 408.51 g/mol, XLogP of 3.17, 11 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)octanediamide is sourced from PubChem (CID 44610720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).