3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride

C14H20Cl2N2O2 — CID 120874099

IUPAC3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
SMILESCC(N)CC(=O)NC1CCCOc2cc(Cl)ccc21.Cl
InChIInChI=1S/C14H19ClN2O2.ClH/c1-9(16)7-14(18)17-12-3-2-6-19-13-8-10(15)4-5-11(12)13;/h4-5,8-9,12H,2-3,6-7,16H2,1H3,(H,17,18);1H
InChIKeySXXGNLYZBHZVSX-UHFFFAOYSA-N
MW319.23 g/mol
LogP2.83
Rot. Bonds3

About 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride

3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride (PubChem CID 120874099) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
PubChem CID120874099
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Name3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride
SMILESCC(N)CC(=O)NC1CCCOc2cc(Cl)ccc21.Cl
InChIInChI=1S/C14H19ClN2O2.ClH/c1-9(16)7-14(18)17-12-3-2-6-19-13-8-10(15)4-5-11(12)13;/h4-5,8-9,12H,2-3,6-7,16H2,1H3,(H,17,18);1H
InChIKeySXXGNLYZBHZVSX-UHFFFAOYSA-N
XLogP2.83
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2-(methylamino)acetamide
CID 120705764
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-3-(methoxymethyl)oxetane-3-carboxamide
CID 166316760
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-1-methyl-5-propan-2-ylpyrazole-3-carboxamide
CID 119043274
2-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 120552677
5-[[(5R)-8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]carbamoyl]furan-3-carboxylic acid
CID 129401785
7-chloro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 79982699
N-(8-methoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)propanamide
CID 110477525
3-amino-N-[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]butanamide
CID 119814144
2-[3-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)carbamoyl]phenoxy]acetic acid
CID 120552679
N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 75444696
6-[(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridazine-3-carboxamide
CID 133435707
3-propan-2-yloxy-N-[(5S)-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]propanamide
CID 95280912

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride?
The IUPAC name of 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride (CID 120874099) is 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride is CC(N)CC(=O)NC1CCCOc2cc(Cl)ccc21.Cl.
What is the InChIKey of 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride?
The InChIKey is SXXGNLYZBHZVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2.ClH/c1-9(16)7-14(18)17-12-3-2-6-19-13-8-10(15)4-5-11(12)13;/h4-5,8-9,12H,2-3,6-7,16H2,1H3,(H,17,18);1H.
What are the key properties of 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride?
3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride has a molecular weight of 319.23 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(8-chloro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)butanamide;hydrochloride is sourced from PubChem (CID 120874099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).