1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride

C25H36ClNO4 — CID 19921887

IUPAC1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride
SMILESCCN(CCCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC.Cl
InChIInChI=1S/C25H35NO4.ClH/c1-5-26(19-21-12-9-10-14-23(21)28-2)17-11-7-6-8-13-22(27)20-15-16-24(29-3)25(18-20)30-4;/h9-10,12,14-16,18H,5-8,11,13,17,19H2,1-4H3;1H
InChIKeyQPDVPHUJUSXPGG-UHFFFAOYSA-N
MW450.02 g/mol
LogP5.79
Rot. Bonds14

About 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride

1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride (PubChem CID 19921887) has the molecular formula C25H36ClNO4 and a molecular weight of 450.02 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride
PubChem CID19921887
Molecular FormulaC25H36ClNO4
Molecular Weight450.02 g/mol
Exact Mass449.23
IUPAC Name1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride
SMILESCCN(CCCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC.Cl
InChIInChI=1S/C25H35NO4.ClH/c1-5-26(19-21-12-9-10-14-23(21)28-2)17-11-7-6-8-13-22(27)20-15-16-24(29-3)25(18-20)30-4;/h9-10,12,14-16,18H,5-8,11,13,17,19H2,1-4H3;1H
InChIKeyQPDVPHUJUSXPGG-UHFFFAOYSA-N
XLogP5.79
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.02
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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CID 2925638
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CID 67784851
[2-[[16-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]hexadecyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
CID 57129302
N-[5-(diethylamino)pentyl]-3,4-dimethoxybenzamide
CID 110441376
3-amino-1-(3,4-dimethoxyphenyl)propan-1-one
CID 93183338
2,5-dichloro-3,6-bis[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexylamino]cyclohexa-2,5-diene-1,4-dione
CID 23624875
methyl N-[2-[ethyl-[(2-methoxyphenyl)methyl]amino]ethyl]carbamate;propane
CID 159616458
bromomethane;[2-[[10-[[2-(dimethylcarbamoyloxy)phenyl]methyl-ethylamino]decyl-ethylamino]methyl]phenyl] N,N-dimethylcarbamate
CID 70405503
2-[4-[ethyl-[(2-methoxyphenyl)methyl]amino]butyl]-5,6-dimethoxy-3-oxo-1H-indene-2-carboxylic acid
CID 10004162
1-(2,3-dihydro-1-benzofuran-5-yl)-5-[2-(2-methoxyphenyl)ethyl-methylamino]pentan-1-one
CID 141068958
5-(dithiolan-3-yl)-N-[6-[ethyl-[(2-methoxyphenyl)methyl]amino]hexyl]pentanamide
CID 11698149
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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride (CID 19921887) is 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride is CCN(CCCCCCC(=O)c1ccc(OC)c(OC)c1)Cc1ccccc1OC.Cl.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride?
The InChIKey is QPDVPHUJUSXPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35NO4.ClH/c1-5-26(19-21-12-9-10-14-23(21)28-2)17-11-7-6-8-13-22(27)20-15-16-24(29-3)25(18-20)30-4;/h9-10,12,14-16,18H,5-8,11,13,17,19H2,1-4H3;1H.
What are the key properties of 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride?
1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride has a molecular weight of 450.02 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-7-[ethyl-[(2-methoxyphenyl)methyl]amino]heptan-1-one;hydrochloride is sourced from PubChem (CID 19921887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).