3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide

C20H38N2O2 — CID 11151929

IUPAC3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide
SMILESCCCCCCCCCC(C)(C)CC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C20H38N2O2/c1-4-5-6-7-8-9-11-14-20(2,3)16-18(23)22-17-13-10-12-15-21-19(17)24/h17H,4-16H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyGTLMTOKNKHISJM-KRWDZBQOSA-N
MW338.54 g/mol
LogP4.33
Rot. Bonds11

About 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide

3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide (PubChem CID 11151929) has the molecular formula C20H38N2O2 and a molecular weight of 338.54 g/mol. Its IUPAC name is 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide.

Molecular Properties

Compound Name3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide
PubChem CID11151929
Molecular FormulaC20H38N2O2
Molecular Weight338.54 g/mol
Exact Mass338.29
IUPAC Name3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide
SMILESCCCCCCCCCC(C)(C)CC(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C20H38N2O2/c1-4-5-6-7-8-9-11-14-20(2,3)16-18(23)22-17-13-10-12-15-21-19(17)24/h17H,4-16H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1
InChIKeyGTLMTOKNKHISJM-KRWDZBQOSA-N
XLogP4.33
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.54
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide?
The IUPAC name of 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide (CID 11151929) is 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide.
What is the SMILES notation for 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide?
The canonical SMILES for 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide is CCCCCCCCCC(C)(C)CC(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide?
The InChIKey is GTLMTOKNKHISJM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H38N2O2/c1-4-5-6-7-8-9-11-14-20(2,3)16-18(23)22-17-13-10-12-15-21-19(17)24/h17H,4-16H2,1-3H3,(H,21,24)(H,22,23)/t17-/m0/s1.
What are the key properties of 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide?
3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide has a molecular weight of 338.54 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-[(3S)-2-oxoazepan-3-yl]dodecanamide is sourced from PubChem (CID 11151929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).