3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid

C18H26N4O3 — CID 70074867

IUPAC3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)NC(=O)NCCCCc1ccc(C=NN)cc1
InChIInChI=1S/C18H26N4O3/c1-2-5-16(12-17(23)24)22-18(25)20-11-4-3-6-14-7-9-15(10-8-14)13-21-19/h2,7-10,13,16H,1,3-6,11-12,19H2,(H,23,24)(H2,20,22,25)
InChIKeyLICJSPAWHBCSMW-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.02
Rot. Bonds11

About 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid

3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid (PubChem CID 70074867) has the molecular formula C18H26N4O3 and a molecular weight of 346.43 g/mol. Its IUPAC name is 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid.

Molecular Properties

Compound Name3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid
PubChem CID70074867
Molecular FormulaC18H26N4O3
Molecular Weight346.43 g/mol
Exact Mass346.20
IUPAC Name3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid
SMILESC=CCC(CC(=O)O)NC(=O)NCCCCc1ccc(C=NN)cc1
InChIInChI=1S/C18H26N4O3/c1-2-5-16(12-17(23)24)22-18(25)20-11-4-3-6-14-7-9-15(10-8-14)13-21-19/h2,7-10,13,16H,1,3-6,11-12,19H2,(H,23,24)(H2,20,22,25)
InChIKeyLICJSPAWHBCSMW-UHFFFAOYSA-N
XLogP2.02
TPSA116.81 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]hex-5-enoic acid
CID 70063052
trimethyl-[4-(2-methylpropoxy)-4-oxo-2-[7-(4-phenylphenyl)heptylcarbamoylamino]butyl]azanium
CID 75059079
ethyl 3-(4-cyanophenyl)-2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]propanoate
CID 70073723
3-[4-(4-cyanophenyl)butylcarbamoylamino]-3-phenylpropanoic acid
CID 54501418
(3S)-4-hydroxy-3-[[4-(4-methanehydrazonoylanilino)-4-oxobutanoyl]amino]butanoic acid
CID 70061469
3-[2-(4-ethenylphenyl)ethylcarbamoylamino]propanoic acid
CID 122014946
ethyl 2-[5-(4-methanehydrazonoylphenyl)pentanoylamino]-3-(3-phenoxyphenyl)propanoate
CID 70074078
(3R)-4-[4-(4-carbamimidoylphenyl)butylamino]-3-methyl-4-oxobutanoic acid
CID 22853901
4-(5-phenylpentylcarbamoylamino)butanoic acid
CID 122000470
3-(5-phenylpentylcarbamoylamino)propanoic acid
CID 122000469
1-(4-phenylbutyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 118398414
N,N'-bis(4-methanehydrazonoylphenyl)heptanediamide
CID 68508823

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid?
The IUPAC name of 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid (CID 70074867) is 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid.
What is the SMILES notation for 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid?
The canonical SMILES for 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid is C=CCC(CC(=O)O)NC(=O)NCCCCc1ccc(C=NN)cc1.
What is the InChIKey of 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid?
The InChIKey is LICJSPAWHBCSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O3/c1-2-5-16(12-17(23)24)22-18(25)20-11-4-3-6-14-7-9-15(10-8-14)13-21-19/h2,7-10,13,16H,1,3-6,11-12,19H2,(H,23,24)(H2,20,22,25).
What are the key properties of 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid?
3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid has a molecular weight of 346.43 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-methanehydrazonoylphenyl)butylcarbamoylamino]hex-5-enoic acid is sourced from PubChem (CID 70074867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).