(1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide

C11H20N4O — CID 58208840

IUPAC(1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide
SMILESCCN(C)C(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](C)C1
InChIInChI=1S/C11H20N4O/c1-4-15(3)11(16)9-5-6-10(13-14-12)8(2)7-9/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyHBGWHPMZFHJTGD-UTLUCORTSA-N
MW224.31 g/mol
LogP2.58
Rot. Bonds3

About (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide

(1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide (PubChem CID 58208840) has the molecular formula C11H20N4O and a molecular weight of 224.31 g/mol. Its IUPAC name is (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide
PubChem CID58208840
Molecular FormulaC11H20N4O
Molecular Weight224.31 g/mol
Exact Mass224.16
IUPAC Name(1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide
SMILESCCN(C)C(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](C)C1
InChIInChI=1S/C11H20N4O/c1-4-15(3)11(16)9-5-6-10(13-14-12)8(2)7-9/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m1/s1
InChIKeyHBGWHPMZFHJTGD-UTLUCORTSA-N
XLogP2.58
TPSA69.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.31
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(1S,3R,4S)-4-azido-N,N,3-trimethylcyclohexane-1-carboxamide
CID 118565917
3-amino-N-ethyl-N,4-dimethylcyclohexane-1-carboxamide
CID 62782994
3-amino-4-azido-N,N-dimethylcyclohexane-1-carboxamide
CID 175412599
tert-butyl N-[(1R,2S,5R)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]carbamate
CID 124647327
trans-(1S,2S)-1-(15N)azido-2-methylcyclopropane
CID 10749143
N-ethyl-4-iodo-N-methylcyclohexane-1-carboxamide
CID 121366962
2-[4-[ethyl(methyl)carbamoyl]cyclohexyl]acetic acid
CID 115150957
N-[(1R,2S,5S)-2-azido-5-(dimethylcarbamoyl)cyclohexyl]-N-tert-butylcarbamate;oxalic acid
CID 118987176
cis-ethyl (1R,3S)-4-azido-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 129265116
3-amino-N,4-dimethyl-N-[2-oxo-2-(propylamino)ethyl]cyclohexane-1-carboxamide
CID 55116667
4-amino-N-[3-(dimethylamino)propyl]-N,3-dimethylcyclohexane-1-carboxamide
CID 55227956
(1R,3S,4S)-3-azido-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 58822143

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide?
The IUPAC name of (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide (CID 58208840) is (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide is CCN(C)C(=O)[C@H]1CC[C@H](N=[N+]=[N-])[C@H](C)C1.
What is the InChIKey of (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide?
The InChIKey is HBGWHPMZFHJTGD-UTLUCORTSA-N. The full InChI is InChI=1S/C11H20N4O/c1-4-15(3)11(16)9-5-6-10(13-14-12)8(2)7-9/h8-10H,4-7H2,1-3H3/t8-,9+,10+/m1/s1.
What are the key properties of (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide?
(1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide has a molecular weight of 224.31 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-4-azido-N-ethyl-N,3-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 58208840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).