N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

C16H20N2O3 — CID 94649673

IUPACN-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCCN(C[C@H](C)C#N)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N2O3/c1-3-18(11-12(2)10-17)16(19)13-5-6-14-15(9-13)21-8-4-7-20-14/h5-6,9,12H,3-4,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyINDLOUWPZKKKCS-GFCCVEGCSA-N
MW288.35 g/mol
LogP2.47
Rot. Bonds4

About N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (PubChem CID 94649673) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
PubChem CID94649673
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC NameN-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
SMILESCCN(C[C@H](C)C#N)C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C16H20N2O3/c1-3-18(11-12(2)10-17)16(19)13-5-6-14-15(9-13)21-8-4-7-20-14/h5-6,9,12H,3-4,7-8,11H2,1-2H3/t12-/m1/s1
InChIKeyINDLOUWPZKKKCS-GFCCVEGCSA-N
XLogP2.47
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-cyanopropyl)-N-ethyl-3,4-dihydroxybenzamide
CID 113358258
N-ethyl-N-(2-hydroxyethyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 60682298
6-bromo-N-(2-cyanopropyl)-N-ethylnaphthalene-2-carboxamide
CID 115283254
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methylbenzamide
CID 54906117
3-amino-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54906116
3-bromo-4-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 103841866
3-chloro-N-(2-cyanopropyl)-N-ethylbenzamide
CID 54979092
N-(2-cyanopropyl)-N-ethyl-3-methyl-4-(methylamino)benzamide
CID 63213768
4-amino-N-(2-cyanopropyl)-N-ethyl-3-methoxybenzamide
CID 104782607
N-(2-cyanopropyl)-N-ethyl-4-hydrazinylbenzamide
CID 62248085
N-[(1S)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253898
N-[(1R)-1-cyanoethyl]-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 95253899

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide (CID 94649673) is N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is CCN(C[C@H](C)C#N)C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
The InChIKey is INDLOUWPZKKKCS-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-18(11-12(2)10-17)16(19)13-5-6-14-15(9-13)21-8-4-7-20-14/h5-6,9,12H,3-4,7-8,11H2,1-2H3/t12-/m1/s1.
What are the key properties of N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide?
N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-cyanopropyl]-N-ethyl-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 94649673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).