1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride

C14H25ClN2O — CID 138398218

IUPAC1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride
SMILESCC1=CC(C)C(=O)N(CCCN(C)C)C(C)=C1.Cl
InChIInChI=1S/C14H24N2O.ClH/c1-11-9-12(2)14(17)16(13(3)10-11)8-6-7-15(4)5;/h9-10,12H,6-8H2,1-5H3;1H
InChIKeySCJRVCGEYWPLAA-UHFFFAOYSA-N
MW272.82 g/mol
LogP2.69
Rot. Bonds4

About 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride

1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride (PubChem CID 138398218) has the molecular formula C14H25ClN2O and a molecular weight of 272.82 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride
PubChem CID138398218
Molecular FormulaC14H25ClN2O
Molecular Weight272.82 g/mol
Exact Mass272.17
IUPAC Name1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride
SMILESCC1=CC(C)C(=O)N(CCCN(C)C)C(C)=C1.Cl
InChIInChI=1S/C14H24N2O.ClH/c1-11-9-12(2)14(17)16(13(3)10-11)8-6-7-15(4)5;/h9-10,12H,6-8H2,1-5H3;1H
InChIKeySCJRVCGEYWPLAA-UHFFFAOYSA-N
XLogP2.69
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.82
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride?
The IUPAC name of 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride (CID 138398218) is 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride.
What is the SMILES notation for 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride?
The canonical SMILES for 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride is CC1=CC(C)C(=O)N(CCCN(C)C)C(C)=C1.Cl.
What is the InChIKey of 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride?
The InChIKey is SCJRVCGEYWPLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O.ClH/c1-11-9-12(2)14(17)16(13(3)10-11)8-6-7-15(4)5;/h9-10,12H,6-8H2,1-5H3;1H.
What are the key properties of 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride?
1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride has a molecular weight of 272.82 g/mol, XLogP of 2.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propyl]-3,5,7-trimethyl-3H-azepin-2-one;hydrochloride is sourced from PubChem (CID 138398218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).