N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide

C16H31N3O2 — CID 76910540

IUPACN-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(CC)CCC(N)=NO)CC1
InChIInChI=1S/C16H31N3O2/c1-3-5-6-13-7-9-14(10-8-13)16(20)19(4-2)12-11-15(17)18-21/h13-14,21H,3-12H2,1-2H3,(H2,17,18)
InChIKeyXTPHRZGYBGMZMX-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.97
Rot. Bonds8

About N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide

N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide (PubChem CID 76910540) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide
PubChem CID76910540
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC NameN-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide
SMILESCCCCC1CCC(C(=O)N(CC)CCC(N)=NO)CC1
InChIInChI=1S/C16H31N3O2/c1-3-5-6-13-7-9-14(10-8-13)16(20)19(4-2)12-11-15(17)18-21/h13-14,21H,3-12H2,1-2H3,(H2,17,18)
InChIKeyXTPHRZGYBGMZMX-UHFFFAOYSA-N
XLogP2.97
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.97
H-Bond Donors ≤ 52
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-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide?
The IUPAC name of N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide (CID 76910540) is N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide?
The canonical SMILES for N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide is CCCCC1CCC(C(=O)N(CC)CCC(N)=NO)CC1.
What is the InChIKey of N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide?
The InChIKey is XTPHRZGYBGMZMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-3-5-6-13-7-9-14(10-8-13)16(20)19(4-2)12-11-15(17)18-21/h13-14,21H,3-12H2,1-2H3,(H2,17,18).
What are the key properties of N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide?
N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide has a molecular weight of 297.44 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-3-hydroxyiminopropyl)-4-butyl-N-ethylcyclohexane-1-carboxamide is sourced from PubChem (CID 76910540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).