3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

C21H33N3O2 — CID 99973661

IUPAC3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CCCO[C@@H](CN3CCCC3)C2)cc1
InChIInChI=1S/C21H33N3O2/c1-22(2)19-9-6-18(7-10-19)8-11-21(25)24-14-5-15-26-20(17-24)16-23-12-3-4-13-23/h6-7,9-10,20H,3-5,8,11-17H2,1-2H3/t20-/m0/s1
InChIKeyGDWBDPYPYVGUKE-FQEVSTJZSA-N
MW359.51 g/mol
LogP2.40
Rot. Bonds6

About 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one

3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 99973661) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID99973661
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCN(C)c1ccc(CCC(=O)N2CCCO[C@@H](CN3CCCC3)C2)cc1
InChIInChI=1S/C21H33N3O2/c1-22(2)19-9-6-18(7-10-19)8-11-21(25)24-14-5-15-26-20(17-24)16-23-12-3-4-13-23/h6-7,9-10,20H,3-5,8,11-17H2,1-2H3/t20-/m0/s1
InChIKeyGDWBDPYPYVGUKE-FQEVSTJZSA-N
XLogP2.40
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.51
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one 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

3-[4-(dimethylamino)phenyl]-N-[1-(oxolan-2-ylmethyl)piperidin-4-yl]propanamide
CID 91761249
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
CID 79410179
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
3-methylsulfonyl-1-[2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 131929706
3-[4-(dimethylamino)phenyl]-1-[3-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 62370948
5-oxo-5-[(2R)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentanoic acid
CID 125435259
1-[4-(oxan-2-ylmethyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 84586067
3-(3-methylpyrazol-1-yl)-1-[(2S)-2-(piperidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 99948365
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 119182801
3-[4-(dimethylamino)phenyl]-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43416045
4-[3-[2-(methoxymethyl)morpholin-4-yl]-3-oxopropyl]benzoic acid
CID 119185780
1-[3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl]-3-[4-(dimethylamino)phenyl]propan-1-one
CID 72903798

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 99973661) is 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is CN(C)c1ccc(CCC(=O)N2CCCO[C@@H](CN3CCCC3)C2)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is GDWBDPYPYVGUKE-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-22(2)19-9-6-18(7-10-19)8-11-21(25)24-14-5-15-26-20(17-24)16-23-12-3-4-13-23/h6-7,9-10,20H,3-5,8,11-17H2,1-2H3/t20-/m0/s1.
What are the key properties of 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 359.51 g/mol, XLogP of 2.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]-1-[(2S)-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 99973661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).