N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide

C22H31N3O3 — CID 30942271

IUPACN-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCCCN3CCCCCC3)cc2C1=O
InChIInChI=1S/C22H31N3O3/c1-2-3-15-25-21(27)18-10-9-17(16-19(18)22(25)28)20(26)23-11-8-14-24-12-6-4-5-7-13-24/h9-10,16H,2-8,11-15H2,1H3,(H,23,26)
InChIKeyQMLNPRPBKZJOPS-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.08
Rot. Bonds8

About N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide

N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide (PubChem CID 30942271) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
PubChem CID30942271
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC NameN-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide
SMILESCCCCN1C(=O)c2ccc(C(=O)NCCCN3CCCCCC3)cc2C1=O
InChIInChI=1S/C22H31N3O3/c1-2-3-15-25-21(27)18-10-9-17(16-19(18)22(25)28)20(26)23-11-8-14-24-12-6-4-5-7-13-24/h9-10,16H,2-8,11-15H2,1H3,(H,23,26)
InChIKeyQMLNPRPBKZJOPS-UHFFFAOYSA-N
XLogP3.08
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-N-(2-hydroxyethyl)-1,3-dioxoisoindole-5-carboxamide
CID 78783512
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 119508444
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69276968
2-butyl-N-[2-(ethylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide;hydrochloride
CID 119508443
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
2-butyl-5-[4-(2-pyrrolidin-1-ylethyl)piperazine-1-carbonyl]isoindole-1,3-dione
CID 112799563
N-(3-aminobutyl)-2-butyl-1,3-dioxoisoindole-5-carboxamide
CID 119498610
2-[(3-fluorophenyl)methyl]-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide
CID 69277947
9-oxo-N-(3-piperidin-1-ylpropyl)fluorene-2-carboxamide
CID 25467153
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803
2-(2-fluorophenyl)-1,3-dioxo-N-(3-pyrrolidin-1-ylpropyl)isoindole-5-carboxamide;hydrochloride
CID 24783746
2-butyl-1,3-dioxo-N-(4-piperidin-1-ylsulfonylphenyl)isoindole-5-carboxamide
CID 26252592

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide (CID 30942271) is N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide is CCCCN1C(=O)c2ccc(C(=O)NCCCN3CCCCCC3)cc2C1=O.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is QMLNPRPBKZJOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-2-3-15-25-21(27)18-10-9-17(16-19(18)22(25)28)20(26)23-11-8-14-24-12-6-4-5-7-13-24/h9-10,16H,2-8,11-15H2,1H3,(H,23,26).
What are the key properties of N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide?
N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 385.51 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-2-butyl-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 30942271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).