N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide

C16H21NO3 — CID 100604159

IUPACN-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C16H21NO3/c1-2-3-8-17-15(18)12-4-5-13-14(9-12)20-11-16(6-7-16)10-19-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,17,18)
InChIKeyDUKKDOCBECTFDL-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.77
Rot. Bonds4

About N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide

N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (PubChem CID 100604159) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.

Molecular Properties

Compound NameN-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
PubChem CID100604159
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC NameN-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
SMILESCCCCNC(=O)c1ccc2c(c1)OCC1(CC1)CO2
InChIInChI=1S/C16H21NO3/c1-2-3-8-17-15(18)12-4-5-13-14(9-12)20-11-16(6-7-16)10-19-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,17,18)
InChIKeyDUKKDOCBECTFDL-UHFFFAOYSA-N
XLogP2.77
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 51180619
N-(2-morpholin-4-ylethyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100605642
N-(3-methoxypropyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100602846
2-(methylamino)-1-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylethanone
CID 117370349
ethyl 2-oxo-2-spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-ylacetate
CID 117442174
N-[4-(dimethylamino)butyl]-1,3-benzodioxole-5-carboxamide
CID 110463600
N-(3-cyanopropyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 62665672
N-(4-iodobutyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 106846069
N-(4-chlorophenyl)spiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide
CID 100604710
4-N-(1,3-benzodioxol-5-ylmethyl)-1-N-pentylbenzene-1,4-dicarboxamide
CID 109047459
N-(6-aminohexyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 107843665
N-(4-bromopentyl)-1,3-benzodioxole-5-carboxamide
CID 114147566

Frequently Asked Questions

What is the IUPAC name of N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The IUPAC name of N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide (CID 100604159) is N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide.
What is the SMILES notation for N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The canonical SMILES for N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is CCCCNC(=O)c1ccc2c(c1)OCC1(CC1)CO2.
What is the InChIKey of N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
The InChIKey is DUKKDOCBECTFDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-2-3-8-17-15(18)12-4-5-13-14(9-12)20-11-16(6-7-16)10-19-13/h4-5,9H,2-3,6-8,10-11H2,1H3,(H,17,18).
What are the key properties of N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide?
N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide has a molecular weight of 275.35 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butylspiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-7-carboxamide is sourced from PubChem (CID 100604159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).