1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide

C12H23N5O — CID 66168060

IUPAC1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide
SMILESCC1CC(C)CC(NCCCN=[N+]=[N-])(C(N)=O)C1
InChIInChI=1S/C12H23N5O/c1-9-6-10(2)8-12(7-9,11(13)18)15-4-3-5-16-17-14/h9-10,15H,3-8H2,1-2H3,(H2,13,18)
InChIKeyMCNCMWKWQIHHMW-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.96
Rot. Bonds6

About 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide

1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide (PubChem CID 66168060) has the molecular formula C12H23N5O and a molecular weight of 253.35 g/mol. Its IUPAC name is 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide
PubChem CID66168060
Molecular FormulaC12H23N5O
Molecular Weight253.35 g/mol
Exact Mass253.19
IUPAC Name1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide
SMILESCC1CC(C)CC(NCCCN=[N+]=[N-])(C(N)=O)C1
InChIInChI=1S/C12H23N5O/c1-9-6-10(2)8-12(7-9,11(13)18)15-4-3-5-16-17-14/h9-10,15H,3-8H2,1-2H3,(H2,13,18)
InChIKeyMCNCMWKWQIHHMW-UHFFFAOYSA-N
XLogP1.96
TPSA103.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

1-(3-azidopropylamino)-3,4-dimethylcyclohexane-1-carboxamide
CID 66167419
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxamide
CID 106822803
1-(3-azidopropylamino)-4-methylcycloheptane-1-carboxamide
CID 66164955
methyl 1-(2-azidoethylamino)-3,5-dimethylcyclohexane-1-carboxylate
CID 66189232
1-(2-azidoethylamino)-4-methylcycloheptane-1-carboxamide
CID 66189078
methyl 1-(3-azidopropylamino)cyclopropane-1-carboxylate
CID 103439553
1-(3-azidopropylamino)-3-ethoxycyclobutane-1-carboxylic acid
CID 106822798
2-(3-azidopropylamino)-5-chloro-1,3-dihydroindene-2-carboxamide
CID 115349341
4-(2-azidoethylamino)oxane-4-carboxamide
CID 66190843
1-(3-azidopropylamino)-4-methyl-3,4-dihydro-2H-naphthalene-1-carboxamide
CID 115419342
3,5-dimethyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 64752076
4-(3-azidopropylamino)-2-ethyloxane-4-carboxylic acid
CID 66191072

Frequently Asked Questions

What is the IUPAC name of 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide?
The IUPAC name of 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide (CID 66168060) is 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide is CC1CC(C)CC(NCCCN=[N+]=[N-])(C(N)=O)C1.
What is the InChIKey of 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide?
The InChIKey is MCNCMWKWQIHHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O/c1-9-6-10(2)8-12(7-9,11(13)18)15-4-3-5-16-17-14/h9-10,15H,3-8H2,1-2H3,(H2,13,18).
What are the key properties of 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide?
1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide has a molecular weight of 253.35 g/mol, XLogP of 1.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azidopropylamino)-3,5-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 66168060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).