3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide

C18H37N3O — CID 23140152

IUPAC3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide
SMILESCCCCCCNC(=O)N1CC(N(CC(C)C)CC(C)C)C1
InChIInChI=1S/C18H37N3O/c1-6-7-8-9-10-19-18(22)21-13-17(14-21)20(11-15(2)3)12-16(4)5/h15-17H,6-14H2,1-5H3,(H,19,22)
InChIKeyQJJGSQJXIAOGCR-UHFFFAOYSA-N
MW311.51 g/mol
LogP3.57
Rot. Bonds10

About 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide

3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide (PubChem CID 23140152) has the molecular formula C18H37N3O and a molecular weight of 311.51 g/mol. Its IUPAC name is 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide
PubChem CID23140152
Molecular FormulaC18H37N3O
Molecular Weight311.51 g/mol
Exact Mass311.29
IUPAC Name3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide
SMILESCCCCCCNC(=O)N1CC(N(CC(C)C)CC(C)C)C1
InChIInChI=1S/C18H37N3O/c1-6-7-8-9-10-19-18(22)21-13-17(14-21)20(11-15(2)3)12-16(4)5/h15-17H,6-14H2,1-5H3,(H,19,22)
InChIKeyQJJGSQJXIAOGCR-UHFFFAOYSA-N
XLogP3.57
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.51
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-cyclopentyl-3-[di(propan-2-yl)amino]azetidine-1-carboxamide
CID 23139896
3-(dimethylamino)-N-hexylazetidine-1-carboxamide
CID 23139963
N-cyclopentyl-3-(dipropylamino)azetidine-1-carboxamide
CID 23140023
N-cyclohexyl-3-(diethylamino)azetidine-1-carboxamide
CID 23140027
N-cyclohexyl-3-(dimethylamino)azetidine-1-carboxamide
CID 23140103
N-cyclohexyl-3-[di(propan-2-yl)amino]azetidine-1-carboxamide
CID 23140132
N-cyclohexyl-3-(dipropylamino)azetidine-1-carboxamide
CID 23140163
N-cyclopentyl-3-(diethylamino)azetidine-1-carboxamide
CID 23140194
3-piperidin-1-yl-N-propylazetidine-1-carboxamide
CID 23140245
N-hexyl-3-(4-methylpiperazin-1-yl)azetidine-1-carboxamide
CID 23140276
3-[bis(2-methylpropyl)amino]-N-propylazetidine-1-carboxamide
CID 23140421
N-hexyl-3-pyrrolidin-1-ylazetidine-1-carboxamide
CID 23140446

Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide?
The IUPAC name of 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide (CID 23140152) is 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide.
What is the SMILES notation for 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide?
The canonical SMILES for 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide is CCCCCCNC(=O)N1CC(N(CC(C)C)CC(C)C)C1.
What is the InChIKey of 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide?
The InChIKey is QJJGSQJXIAOGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O/c1-6-7-8-9-10-19-18(22)21-13-17(14-21)20(11-15(2)3)12-16(4)5/h15-17H,6-14H2,1-5H3,(H,19,22).
What are the key properties of 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide?
3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide has a molecular weight of 311.51 g/mol, XLogP of 3.57, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-methylpropyl)amino]-N-hexylazetidine-1-carboxamide is sourced from PubChem (CID 23140152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).