N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide

C14H26N2O — CID 91507842

IUPACN-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide
SMILESCCCCNC(=O)C1NCCC2CCCCC21
InChIInChI=1S/C14H26N2O/c1-2-3-9-16-14(17)13-12-7-5-4-6-11(12)8-10-15-13/h11-13,15H,2-10H2,1H3,(H,16,17)
InChIKeyJUVZADNIEBDMJF-UHFFFAOYSA-N
MW238.37 g/mol
LogP2.07
Rot. Bonds4

About N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide

N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide (PubChem CID 91507842) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide.

Molecular Properties

Compound NameN-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide
PubChem CID91507842
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC NameN-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide
SMILESCCCCNC(=O)C1NCCC2CCCCC21
InChIInChI=1S/C14H26N2O/c1-2-3-9-16-14(17)13-12-7-5-4-6-11(12)8-10-15-13/h11-13,15H,2-10H2,1H3,(H,16,17)
InChIKeyJUVZADNIEBDMJF-UHFFFAOYSA-N
XLogP2.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.07
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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Related Compounds

3-methyl-N-pentylpyrrolidine-2-carboxamide
CID 102776846
N-(2-butoxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892280
(2S)-N-butylpyrrolidine-2-carboxamide
CID 22691332
3-methyl-N-(3-propoxypropyl)pyrrolidine-2-carboxamide
CID 102779934
N-butylthiane-2-carboxamide
CID 110848251
7-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)heptanoic acid
CID 102892142
N-(3-cyanopropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892986
N-[(5-hydroxy-3-pyridinyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide
CID 138011282
N-[2-(cyclopropanecarbonylamino)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893774
N-(2-methoxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890092
3-methyl-N-(3-methylsulfonylpropyl)pyrrolidine-2-carboxamide
CID 102778900
N-(4-amino-4-oxobutyl)-3-methylpyrrolidine-2-carboxamide
CID 102778285

Frequently Asked Questions

What is the IUPAC name of N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide?
The IUPAC name of N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide (CID 91507842) is N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide.
What is the SMILES notation for N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide?
The canonical SMILES for N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide is CCCCNC(=O)C1NCCC2CCCCC21.
What is the InChIKey of N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide?
The InChIKey is JUVZADNIEBDMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-2-3-9-16-14(17)13-12-7-5-4-6-11(12)8-10-15-13/h11-13,15H,2-10H2,1H3,(H,16,17).
What are the key properties of N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide?
N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide has a molecular weight of 238.37 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-1-carboxamide is sourced from PubChem (CID 91507842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).