1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea

C13H26N4O2 — CID 54996770

IUPAC1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea
SMILESCC(C)N(CC/C(N)=N/O)C(=O)NC1CCCCC1
InChIInChI=1S/C13H26N4O2/c1-10(2)17(9-8-12(14)16-19)13(18)15-11-6-4-3-5-7-11/h10-11,19H,3-9H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyDWZOQSGOQYCCLU-UHFFFAOYSA-N
MW270.38 g/mol
LogP1.88
Rot. Bonds5

About 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea

1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea (PubChem CID 54996770) has the molecular formula C13H26N4O2 and a molecular weight of 270.38 g/mol. Its IUPAC name is 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea
PubChem CID54996770
Molecular FormulaC13H26N4O2
Molecular Weight270.38 g/mol
Exact Mass270.21
IUPAC Name1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea
SMILESCC(C)N(CC/C(N)=N/O)C(=O)NC1CCCCC1
InChIInChI=1S/C13H26N4O2/c1-10(2)17(9-8-12(14)16-19)13(18)15-11-6-4-3-5-7-11/h10-11,19H,3-9H2,1-2H3,(H2,14,16)(H,15,18)
InChIKeyDWZOQSGOQYCCLU-UHFFFAOYSA-N
XLogP1.88
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea?
The IUPAC name of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea (CID 54996770) is 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea.
What is the SMILES notation for 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea?
The canonical SMILES for 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea is CC(C)N(CC/C(N)=N/O)C(=O)NC1CCCCC1.
What is the InChIKey of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea?
The InChIKey is DWZOQSGOQYCCLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N4O2/c1-10(2)17(9-8-12(14)16-19)13(18)15-11-6-4-3-5-7-11/h10-11,19H,3-9H2,1-2H3,(H2,14,16)(H,15,18).
What are the key properties of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea?
1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea has a molecular weight of 270.38 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-propan-2-ylurea is sourced from PubChem (CID 54996770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).