N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide

C16H29N3O2 — CID 77038788

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NC(C(N)=NO)C2CC2)CC1
InChIInChI=1S/C16H29N3O2/c1-2-3-4-11-5-7-13(8-6-11)16(20)18-14(12-9-10-12)15(17)19-21/h11-14,21H,2-10H2,1H3,(H2,17,19)(H,18,20)
InChIKeyITBCPTHNBWMZBD-UHFFFAOYSA-N
MW295.43 g/mol
LogP2.62
Rot. Bonds7

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide (PubChem CID 77038788) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide
PubChem CID77038788
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)NC(C(N)=NO)C2CC2)CC1
InChIInChI=1S/C16H29N3O2/c1-2-3-4-11-5-7-13(8-6-11)16(20)18-14(12-9-10-12)15(17)19-21/h11-14,21H,2-10H2,1H3,(H2,17,19)(H,18,20)
InChIKeyITBCPTHNBWMZBD-UHFFFAOYSA-N
XLogP2.62
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 52.62
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 N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide (CID 77038788) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)NC(C(N)=NO)C2CC2)CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide?
The InChIKey is ITBCPTHNBWMZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-2-3-4-11-5-7-13(8-6-11)16(20)18-14(12-9-10-12)15(17)19-21/h11-14,21H,2-10H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide has a molecular weight of 295.43 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-butylcyclohexane-1-carboxamide is sourced from PubChem (CID 77038788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).