1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea

C12H24N4O2 — CID 54992657

IUPAC1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea
SMILESCCN(CC/C(N)=N/O)C(=O)NC1CCCCC1
InChIInChI=1S/C12H24N4O2/c1-2-16(9-8-11(13)15-18)12(17)14-10-6-4-3-5-7-10/h10,18H,2-9H2,1H3,(H2,13,15)(H,14,17)
InChIKeySWKAKHVTMVLBAO-UHFFFAOYSA-N
MW256.35 g/mol
LogP1.49
Rot. Bonds5

About 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea

1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea (PubChem CID 54992657) has the molecular formula C12H24N4O2 and a molecular weight of 256.35 g/mol. Its IUPAC name is 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea.

Molecular Properties

Compound Name1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea
PubChem CID54992657
Molecular FormulaC12H24N4O2
Molecular Weight256.35 g/mol
Exact Mass256.19
IUPAC Name1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea
SMILESCCN(CC/C(N)=N/O)C(=O)NC1CCCCC1
InChIInChI=1S/C12H24N4O2/c1-2-16(9-8-11(13)15-18)12(17)14-10-6-4-3-5-7-10/h10,18H,2-9H2,1H3,(H2,13,15)(H,14,17)
InChIKeySWKAKHVTMVLBAO-UHFFFAOYSA-N
XLogP1.49
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 51.49
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-ethylurea?
The IUPAC name of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea (CID 54992657) is 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea.
What is the SMILES notation for 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea?
The canonical SMILES for 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea is CCN(CC/C(N)=N/O)C(=O)NC1CCCCC1.
What is the InChIKey of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea?
The InChIKey is SWKAKHVTMVLBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N4O2/c1-2-16(9-8-11(13)15-18)12(17)14-10-6-4-3-5-7-10/h10,18H,2-9H2,1H3,(H2,13,15)(H,14,17).
What are the key properties of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea?
1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-cyclohexyl-1-ethylurea has a molecular weight of 256.35 g/mol, XLogP of 1.49, 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-ethylurea is sourced from PubChem (CID 54992657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).