N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide

C19H22N6O4 — CID 46945588

IUPACN-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
SMILESN/C(=N\O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(/C(N)=N\O)cc2)cc1
InChIInChI=1S/C19H22N6O4/c20-18(24-28)12-4-8-14(9-5-12)22-16(26)2-1-3-17(27)23-15-10-6-13(7-11-15)19(21)25-29/h4-11,28-29H,1-3H2,(H2,20,24)(H2,21,25)(H,22,26)(H,23,27)
InChIKeyCUJOKXLHJSVMQG-UHFFFAOYSA-N
MW398.42 g/mol
LogP1.62
Rot. Bonds8

About N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide

N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide (PubChem CID 46945588) has the molecular formula C19H22N6O4 and a molecular weight of 398.42 g/mol. Its IUPAC name is N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide.

Molecular Properties

Compound NameN-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
PubChem CID46945588
Molecular FormulaC19H22N6O4
Molecular Weight398.42 g/mol
Exact Mass398.17
IUPAC NameN-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
SMILESN/C(=N\O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(/C(N)=N\O)cc2)cc1
InChIInChI=1S/C19H22N6O4/c20-18(24-28)12-4-8-14(9-5-12)22-16(26)2-1-3-17(27)23-15-10-6-13(7-11-15)19(21)25-29/h4-11,28-29H,1-3H2,(H2,20,24)(H2,21,25)(H,22,26)(H,23,27)
InChIKeyCUJOKXLHJSVMQG-UHFFFAOYSA-N
XLogP1.62
TPSA175.42 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.42
LogP ≤ 51.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N'-bis[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide
CID 59542856
N-[4-(N'-hydroxycarbamimidoyl)phenyl]-2-methoxyacetamide
CID 61277576
N,N'-bis(4-carbamimidoylphenyl)pentanediamide;dihydrochloride
CID 15954191
[(Z)-[amino-[4-[[5-[4-[(Z)-N'-benzoyloxycarbamimidoyl]anilino]-5-oxopentanoyl]amino]phenyl]methylidene]amino] benzoate
CID 59542877
4-(4-hydroxybutanoylamino)benzamide
CID 79203349
N,N'-bis(4-carbamimidoylphenyl)dodecanediamide
CID 46883527
2-(3-chlorophenyl)-N-[4-(N'-hydroxycarbamimidoyl)phenyl]acetamide
CID 76945550
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]cyclopropanecarboxamide
CID 6219246
4-(6-aminohexanoylamino)benzamide
CID 24702559
ethyl 2-[4-[3-[4-(N'-hydroxycarbamimidoyl)anilino]-3-oxopropyl]piperazin-1-yl]acetate
CID 91079732
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 2908825
2-(3-ethoxycyclobutyl)-N-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 103166077

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide?
The IUPAC name of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide (CID 46945588) is N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide.
What is the SMILES notation for N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide?
The canonical SMILES for N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide is N/C(=N\O)c1ccc(NC(=O)CCCC(=O)Nc2ccc(/C(N)=N\O)cc2)cc1.
What is the InChIKey of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide?
The InChIKey is CUJOKXLHJSVMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O4/c20-18(24-28)12-4-8-14(9-5-12)22-16(26)2-1-3-17(27)23-15-10-6-13(7-11-15)19(21)25-29/h4-11,28-29H,1-3H2,(H2,20,24)(H2,21,25)(H,22,26)(H,23,27).
What are the key properties of N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide?
N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide has a molecular weight of 398.42 g/mol, XLogP of 1.62, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-N'-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]pentanediamide is sourced from PubChem (CID 46945588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).