3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide

C19H30N2O3 — CID 66726027

IUPAC3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide
SMILESCCC(NC(=O)C(C)CN)C(C)Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H30N2O3/c1-4-16(21-19(22)14(3)12-20)13(2)10-15-6-7-17-18(11-15)24-9-5-8-23-17/h6-7,11,13-14,16H,4-5,8-10,12,20H2,1-3H3,(H,21,22)
InChIKeyKNBNPWLLAFFYNQ-UHFFFAOYSA-N
MW334.46 g/mol
LogP2.52
Rot. Bonds7

About 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide

3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide (PubChem CID 66726027) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide.

Molecular Properties

Compound Name3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide
PubChem CID66726027
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Name3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide
SMILESCCC(NC(=O)C(C)CN)C(C)Cc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H30N2O3/c1-4-16(21-19(22)14(3)12-20)13(2)10-15-6-7-17-18(11-15)24-9-5-8-23-17/h6-7,11,13-14,16H,4-5,8-10,12,20H2,1-3H3,(H,21,22)
InChIKeyKNBNPWLLAFFYNQ-UHFFFAOYSA-N
XLogP2.52
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropan-1-amine
CID 64664962
methyl 2-bromo-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propanoate
CID 83197947
3-amino-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropanamide
CID 115153791
2-(aminomethyl)-N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butanamide
CID 65229122
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)pentanoic acid
CID 65054986
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methylbutane-1,4-diamine
CID 115203172
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanoic acid
CID 82116705
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentan-3-one
CID 64520541
4-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylbutanamide
CID 80541657
N-butan-2-yl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)propanamide
CID 43112666
3-amino-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)butanamide
CID 115154170
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 46451961

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide?
The IUPAC name of 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide (CID 66726027) is 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide.
What is the SMILES notation for 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide?
The canonical SMILES for 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide is CCC(NC(=O)C(C)CN)C(C)Cc1ccc2c(c1)OCCCO2.
What is the InChIKey of 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide?
The InChIKey is KNBNPWLLAFFYNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-4-16(21-19(22)14(3)12-20)13(2)10-15-6-7-17-18(11-15)24-9-5-8-23-17/h6-7,11,13-14,16H,4-5,8-10,12,20H2,1-3H3,(H,21,22).
What are the key properties of 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide?
3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide has a molecular weight of 334.46 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpentan-3-yl]-2-methylpropanamide is sourced from PubChem (CID 66726027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).