ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride

C10H19ClN2O2 — CID 45135550

IUPACethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride
SMILESCCOC(=O)CNC1=NCCCCC1.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-2-14-10(13)8-12-9-6-4-3-5-7-11-9;/h2-8H2,1H3,(H,11,12);1H
InChIKeySYPQOKMSPHXZCF-UHFFFAOYSA-N
MW234.73 g/mol
LogP1.53
Rot. Bonds3

About ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride

ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride (PubChem CID 45135550) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride
PubChem CID45135550
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Nameethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride
SMILESCCOC(=O)CNC1=NCCCCC1.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-2-14-10(13)8-12-9-6-4-3-5-7-11-9;/h2-8H2,1H3,(H,11,12);1H
InChIKeySYPQOKMSPHXZCF-UHFFFAOYSA-N
XLogP1.53
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetic acid;hydrochloride
CID 171336518
1-(4-ethoxyphenyl)-2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethanone
CID 154774512
ethyl 4-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)benzoate
CID 7059363
N-(3,4,5,6-tetrahydro-2H-azepin-7-yl)acetamide
CID 2313026
ethyl 4-oxo-4-[4-(3,4,5,6-tetrahydro-2H-azepin-7-ylsulfamoyl)anilino]butanoate
CID 9089335
1-(4-chlorophenyl)-2-(2,3,4,5-tetrahydropyridin-6-ylamino)ethanone;hydrochloride
CID 44789174
N-octyl-3,4,5,6-tetrahydro-2H-azepin-7-amine
CID 535175
(2,3,4,5-tetrahydropyridin-6-ylamino)methanesulfinic acid
CID 22034923
1-(2,3,4,5-tetrahydropyridin-6-ylamino)propan-2-ol
CID 79508119
ethyl 2-[[4-[(2-ethoxy-2-oxoethyl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]acetate
CID 21238380
2-(3,4-dihydro-2H-pyrrol-5-ylamino)-1-(4-methylphenyl)ethanone chloride
CID 21203685
ethyl 2-(2-thia-4-azaspiro[5.5]undec-3-en-3-ylamino)acetate
CID 113359768

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride?
The IUPAC name of ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride (CID 45135550) is ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride.
What is the SMILES notation for ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride?
The canonical SMILES for ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride is CCOC(=O)CNC1=NCCCCC1.Cl.
What is the InChIKey of ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride?
The InChIKey is SYPQOKMSPHXZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2.ClH/c1-2-14-10(13)8-12-9-6-4-3-5-7-11-9;/h2-8H2,1H3,(H,11,12);1H.
What are the key properties of ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride?
ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride has a molecular weight of 234.73 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)acetate;hydrochloride is sourced from PubChem (CID 45135550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).