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

C11H24N4O2 — CID 54996772

IUPAC1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea
SMILESCCCCNC(=O)N(CC/C(N)=N/O)C(C)C
InChIInChI=1S/C11H24N4O2/c1-4-5-7-13-11(16)15(9(2)3)8-6-10(12)14-17/h9,17H,4-8H2,1-3H3,(H2,12,14)(H,13,16)
InChIKeyOHAHBMLLWOZTLJ-UHFFFAOYSA-N
MW244.34 g/mol
LogP1.34
Rot. Bonds7

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

1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea (PubChem CID 54996772) has the molecular formula C11H24N4O2 and a molecular weight of 244.34 g/mol. Its IUPAC name is 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea
PubChem CID54996772
Molecular FormulaC11H24N4O2
Molecular Weight244.34 g/mol
Exact Mass244.19
IUPAC Name1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea
SMILESCCCCNC(=O)N(CC/C(N)=N/O)C(C)C
InChIInChI=1S/C11H24N4O2/c1-4-5-7-13-11(16)15(9(2)3)8-6-10(12)14-17/h9,17H,4-8H2,1-3H3,(H2,12,14)(H,13,16)
InChIKeyOHAHBMLLWOZTLJ-UHFFFAOYSA-N
XLogP1.34
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 51.34
H-Bond Donors ≤ 53
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-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea?
The IUPAC name of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea (CID 54996772) is 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea.
What is the SMILES notation for 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea?
The canonical SMILES for 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea is CCCCNC(=O)N(CC/C(N)=N/O)C(C)C.
What is the InChIKey of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea?
The InChIKey is OHAHBMLLWOZTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H24N4O2/c1-4-5-7-13-11(16)15(9(2)3)8-6-10(12)14-17/h9,17H,4-8H2,1-3H3,(H2,12,14)(H,13,16).
What are the key properties of 1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea?
1-[(3Z)-3-amino-3-hydroxyiminopropyl]-3-butyl-1-propan-2-ylurea has a molecular weight of 244.34 g/mol, XLogP of 1.34, 7 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-butyl-1-propan-2-ylurea is sourced from PubChem (CID 54996772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).