2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone

C20H31N3O4 — CID 120801420

IUPAC2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCOc1cc(CN2CCN(C(=O)C(N)C3CCOCC3)CC2)cc(OC)c1
InChIInChI=1S/C20H31N3O4/c1-25-17-11-15(12-18(13-17)26-2)14-22-5-7-23(8-6-22)20(24)19(21)16-3-9-27-10-4-16/h11-13,16,19H,3-10,14,21H2,1-2H3
InChIKeyHRKGVBUHNKEBBI-UHFFFAOYSA-N
MW377.49 g/mol
LogP1.10
Rot. Bonds6

About 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone

2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone (PubChem CID 120801420) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

Compound Name2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
PubChem CID120801420
Molecular FormulaC20H31N3O4
Molecular Weight377.49 g/mol
Exact Mass377.23
IUPAC Name2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone
SMILESCOc1cc(CN2CCN(C(=O)C(N)C3CCOCC3)CC2)cc(OC)c1
InChIInChI=1S/C20H31N3O4/c1-25-17-11-15(12-18(13-17)26-2)14-22-5-7-23(8-6-22)20(24)19(21)16-3-9-27-10-4-16/h11-13,16,19H,3-10,14,21H2,1-2H3
InChIKeyHRKGVBUHNKEBBI-UHFFFAOYSA-N
XLogP1.10
TPSA77.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-1-[4-(3,5-dimethoxyphenyl)-1,4-diazepan-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120801423
2-amino-1-[4-[2-(3-methoxyphenyl)acetyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120790303
2-amino-1-(4-benzyl-1,4-diazepan-1-yl)-2-(oxan-4-yl)ethanone
CID 120782467
2-amino-1-[4-(4-methoxybenzoyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone;hydrochloride
CID 120786223
2-amino-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797085
2-amino-2-(oxan-4-yl)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 120801574
2-amino-1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-2-(oxan-4-yl)ethanone
CID 120790062
2-amino-1-[4-(3-methoxyphenyl)piperidin-1-yl]-2-(oxan-4-yl)ethanone
CID 120791142
2-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120797093
2-amino-1-[4-(2-ethoxyethyl)piperazin-1-yl]-2-(oxan-4-yl)ethanone
CID 120797730
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone;dihydrochloride
CID 120799077
(3S)-1-[(3,5-dimethoxyphenyl)methyl]-N-[(1S)-1-(oxan-4-yl)ethyl]pyrrolidin-3-amine
CID 97233219

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The IUPAC name of 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone (CID 120801420) is 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone.
What is the SMILES notation for 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The canonical SMILES for 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone is COc1cc(CN2CCN(C(=O)C(N)C3CCOCC3)CC2)cc(OC)c1.
What is the InChIKey of 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
The InChIKey is HRKGVBUHNKEBBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-25-17-11-15(12-18(13-17)26-2)14-22-5-7-23(8-6-22)20(24)19(21)16-3-9-27-10-4-16/h11-13,16,19H,3-10,14,21H2,1-2H3.
What are the key properties of 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone?
2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 377.49 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 120801420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).