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

C14H29N3O3 — CID 23140419

IUPAC3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide
SMILESCCCCCCNC(=O)N1CC(N(CCO)CCO)C1
InChIInChI=1S/C14H29N3O3/c1-2-3-4-5-6-15-14(20)17-11-13(12-17)16(7-9-18)8-10-19/h13,18-19H,2-12H2,1H3,(H,15,20)
InChIKeyZFWOBFWCCNZXEH-UHFFFAOYSA-N
MW287.40 g/mol
LogP0.25
Rot. Bonds10

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

3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide (PubChem CID 23140419) has the molecular formula C14H29N3O3 and a molecular weight of 287.40 g/mol. Its IUPAC name is 3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide.

Molecular Properties

Compound Name3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide
PubChem CID23140419
Molecular FormulaC14H29N3O3
Molecular Weight287.40 g/mol
Exact Mass287.22
IUPAC Name3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide
SMILESCCCCCCNC(=O)N1CC(N(CCO)CCO)C1
InChIInChI=1S/C14H29N3O3/c1-2-3-4-5-6-15-14(20)17-11-13(12-17)16(7-9-18)8-10-19/h13,18-19H,2-12H2,1H3,(H,15,20)
InChIKeyZFWOBFWCCNZXEH-UHFFFAOYSA-N
XLogP0.25
TPSA76.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 50.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide?
The IUPAC name of 3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide (CID 23140419) is 3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide.
What is the SMILES notation for 3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide?
The canonical SMILES for 3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide is CCCCCCNC(=O)N1CC(N(CCO)CCO)C1.
What is the InChIKey of 3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide?
The InChIKey is ZFWOBFWCCNZXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N3O3/c1-2-3-4-5-6-15-14(20)17-11-13(12-17)16(7-9-18)8-10-19/h13,18-19H,2-12H2,1H3,(H,15,20).
What are the key properties of 3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide?
3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide has a molecular weight of 287.40 g/mol, XLogP of 0.25, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-hydroxyethyl)amino]-N-hexylazetidine-1-carboxamide is sourced from PubChem (CID 23140419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).