1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea

C14H22N4O2 — CID 134156517

IUPAC1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H22N4O2/c1-2-3-4-5-10-16-14(19)17-12-8-6-11(7-9-12)13(15)18-20/h6-9,20H,2-5,10H2,1H3,(H2,15,18)(H2,16,17,19)
InChIKeyCMZIQNGLQHXGMN-UHFFFAOYSA-N
MW278.36 g/mol
LogP2.48
Rot. Bonds7

About 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea

1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea (PubChem CID 134156517) has the molecular formula C14H22N4O2 and a molecular weight of 278.36 g/mol. Its IUPAC name is 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea.

Molecular Properties

Compound Name1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea
PubChem CID134156517
Molecular FormulaC14H22N4O2
Molecular Weight278.36 g/mol
Exact Mass278.17
IUPAC Name1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea
SMILESCCCCCCNC(=O)Nc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C14H22N4O2/c1-2-3-4-5-10-16-14(19)17-12-8-6-11(7-9-12)13(15)18-20/h6-9,20H,2-5,10H2,1H3,(H2,15,18)(H2,16,17,19)
InChIKeyCMZIQNGLQHXGMN-UHFFFAOYSA-N
XLogP2.48
TPSA99.74 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.36
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea?
The IUPAC name of 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea (CID 134156517) is 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea.
What is the SMILES notation for 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea?
The canonical SMILES for 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea is CCCCCCNC(=O)Nc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea?
The InChIKey is CMZIQNGLQHXGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2/c1-2-3-4-5-10-16-14(19)17-12-8-6-11(7-9-12)13(15)18-20/h6-9,20H,2-5,10H2,1H3,(H2,15,18)(H2,16,17,19).
What are the key properties of 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea?
1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea has a molecular weight of 278.36 g/mol, XLogP of 2.48, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]urea is sourced from PubChem (CID 134156517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).