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

C21H26N6O2 — CID 44610719

IUPACN,N'-bis(4-carbamimidoylphenyl)heptanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H26N6O2/c22-20(23)14-6-10-16(11-7-14)26-18(28)4-2-1-3-5-19(29)27-17-12-8-15(9-13-17)21(24)25/h6-13H,1-5H2,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29)
InChIKeyUFNXBGFZMKNXHA-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.78
Rot. Bonds10

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

N,N'-bis(4-carbamimidoylphenyl)heptanediamide (PubChem CID 44610719) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N,N'-bis(4-carbamimidoylphenyl)heptanediamide.

Molecular Properties

Compound NameN,N'-bis(4-carbamimidoylphenyl)heptanediamide
PubChem CID44610719
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN,N'-bis(4-carbamimidoylphenyl)heptanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C21H26N6O2/c22-20(23)14-6-10-16(11-7-14)26-18(28)4-2-1-3-5-19(29)27-17-12-8-15(9-13-17)21(24)25/h6-13H,1-5H2,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29)
InChIKeyUFNXBGFZMKNXHA-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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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Related Compounds

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CID 5745214
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CID 3010934
N,N'-bis(4-carbamimidoylphenyl)octanediamide
CID 44610720
N(1),N(6)-Bis(3-methylphenyl)hexanediamide
CID 1752804
N(1),N(6)-Bis(4-methylphenyl)hexanediamide
CID 3113761
N,N'-4,4'-biphenyldiyldibutanamide
CID 790240
2-phenyl-N-(4-propan-2-ylphenyl)butanamide
CID 3145065
N1,N3-bis(4-carbamimidoylphenyl)benzene-1,3-dicarboxamide
CID 414103
N,N'-bis(4-carbamimidoylphenyl)hexanediamide
CID 3010935
1,3-Bis(4-carbamimidoylphenyl)urea
CID 10379821
N-[4-[3-(hydroxyamino)-3-oxopropyl]phenyl]-4-phenylbutanamide
CID 11221089

Frequently Asked Questions

What is the IUPAC name of N,N'-bis(4-carbamimidoylphenyl)heptanediamide?
The IUPAC name of N,N'-bis(4-carbamimidoylphenyl)heptanediamide (CID 44610719) is N,N'-bis(4-carbamimidoylphenyl)heptanediamide.
What is the SMILES notation for N,N'-bis(4-carbamimidoylphenyl)heptanediamide?
The canonical SMILES for N,N'-bis(4-carbamimidoylphenyl)heptanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCCCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of N,N'-bis(4-carbamimidoylphenyl)heptanediamide?
The InChIKey is UFNXBGFZMKNXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O2/c22-20(23)14-6-10-16(11-7-14)26-18(28)4-2-1-3-5-19(29)27-17-12-8-15(9-13-17)21(24)25/h6-13H,1-5H2,(H3,22,23)(H3,24,25)(H,26,28)(H,27,29).
What are the key properties of N,N'-bis(4-carbamimidoylphenyl)heptanediamide?
N,N'-bis(4-carbamimidoylphenyl)heptanediamide has a molecular weight of 394.48 g/mol, XLogP of 2.78, 10 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)heptanediamide is sourced from PubChem (CID 44610719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).