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

C19H22N6O2 — CID 3010934

IUPACN,N'-bis(4-carbamimidoylphenyl)pentanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H22N6O2/c20-18(21)12-4-8-14(9-5-12)24-16(26)2-1-3-17(27)25-15-10-6-13(7-11-15)19(22)23/h4-11H,1-3H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27)
InChIKeyNXMXVZDGJTYBCO-UHFFFAOYSA-N
MW366.43 g/mol
LogP2.00
Rot. Bonds8

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

N,N'-bis(4-carbamimidoylphenyl)pentanediamide (PubChem CID 3010934) has the molecular formula C19H22N6O2 and a molecular weight of 366.43 g/mol. Its IUPAC name is N,N'-bis(4-carbamimidoylphenyl)pentanediamide.

Molecular Properties

Compound NameN,N'-bis(4-carbamimidoylphenyl)pentanediamide
PubChem CID3010934
Molecular FormulaC19H22N6O2
Molecular Weight366.43 g/mol
Exact Mass366.18
IUPAC NameN,N'-bis(4-carbamimidoylphenyl)pentanediamide
SMILES[H]/N=C(\N)c1ccc(NC(=O)CCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1
InChIInChI=1S/C19H22N6O2/c20-18(21)12-4-8-14(9-5-12)24-16(26)2-1-3-17(27)25-15-10-6-13(7-11-15)19(22)23/h4-11H,1-3H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27)
InChIKeyNXMXVZDGJTYBCO-UHFFFAOYSA-N
XLogP2.00
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 ≤ 52.00
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)pentanediamide?
The IUPAC name of N,N'-bis(4-carbamimidoylphenyl)pentanediamide (CID 3010934) is N,N'-bis(4-carbamimidoylphenyl)pentanediamide.
What is the SMILES notation for N,N'-bis(4-carbamimidoylphenyl)pentanediamide?
The canonical SMILES for N,N'-bis(4-carbamimidoylphenyl)pentanediamide is [H]/N=C(\N)c1ccc(NC(=O)CCCC(=O)Nc2ccc(/C(N)=N/[H])cc2)cc1.
What is the InChIKey of N,N'-bis(4-carbamimidoylphenyl)pentanediamide?
The InChIKey is NXMXVZDGJTYBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2/c20-18(21)12-4-8-14(9-5-12)24-16(26)2-1-3-17(27)25-15-10-6-13(7-11-15)19(22)23/h4-11H,1-3H2,(H3,20,21)(H3,22,23)(H,24,26)(H,25,27).
What are the key properties of N,N'-bis(4-carbamimidoylphenyl)pentanediamide?
N,N'-bis(4-carbamimidoylphenyl)pentanediamide has a molecular weight of 366.43 g/mol, XLogP of 2.00, 8 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)pentanediamide is sourced from PubChem (CID 3010934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).