[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

C24H38N4O2 — CID 138551639

IUPAC[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCCOc1ccc(N2CCN(C(=O)N3CCC(N4CCCC4)CC3)CC(C)C2)cc1
InChIInChI=1S/C24H38N4O2/c1-3-30-23-8-6-21(7-9-23)27-16-17-28(19-20(2)18-27)24(29)26-14-10-22(11-15-26)25-12-4-5-13-25/h6-9,20,22H,3-5,10-19H2,1-2H3
InChIKeyFFCHWMMCINWSER-UHFFFAOYSA-N
MW414.59 g/mol
LogP3.52
Rot. Bonds4

About [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone

[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (PubChem CID 138551639) has the molecular formula C24H38N4O2 and a molecular weight of 414.59 g/mol. Its IUPAC name is [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
PubChem CID138551639
Molecular FormulaC24H38N4O2
Molecular Weight414.59 g/mol
Exact Mass414.30
IUPAC Name[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
SMILESCCOc1ccc(N2CCN(C(=O)N3CCC(N4CCCC4)CC3)CC(C)C2)cc1
InChIInChI=1S/C24H38N4O2/c1-3-30-23-8-6-21(7-9-23)27-16-17-28(19-20(2)18-27)24(29)26-14-10-22(11-15-26)25-12-4-5-13-25/h6-9,20,22H,3-5,10-19H2,1-2H3
InChIKeyFFCHWMMCINWSER-UHFFFAOYSA-N
XLogP3.52
TPSA39.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.59
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone 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

1-(4-ethoxyphenyl)-3-methylpyrrolidine
CID 143805515
1-(4-ethoxyphenyl)-4,6-dimethyl-1,4-diazepane
CID 138551851
1-[1-(4-ethoxyphenyl)pyrrolidin-3-yl]ethanone
CID 83982048
ethane;1-(4-ethoxyphenyl)-4-(1-methylpiperidin-4-yl)-1,4-diazepane;2-methylpropane
CID 142555980
1-(4-cyclopentylpiperazin-1-yl)-2-(4-ethoxyphenoxy)ethanone
CID 134020442
2-[4-(4-ethoxyphenyl)piperazin-1-yl]-2-oxoacetic acid
CID 94287158
1-(4-ethoxyphenyl)piperidin-3-ol
CID 117012789
1-[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 138552247
(3R)-1-(4-ethoxyphenyl)pyrrolidin-3-ol
CID 95732309
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
propan-2-yl 1-(4-ethoxyphenyl)pyrrolidine-3-carboxylate
CID 83982034
ethyl 4-[(3R)-1-[1-(4-methoxyphenyl)piperidin-4-yl]piperidin-3-yl]piperazine-1-carboxylate
CID 29214380

Frequently Asked Questions

What is the IUPAC name of [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The IUPAC name of [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone (CID 138551639) is [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is CCOc1ccc(N2CCN(C(=O)N3CCC(N4CCCC4)CC3)CC(C)C2)cc1.
What is the InChIKey of [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
The InChIKey is FFCHWMMCINWSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N4O2/c1-3-30-23-8-6-21(7-9-23)27-16-17-28(19-20(2)18-27)24(29)26-14-10-22(11-15-26)25-12-4-5-13-25/h6-9,20,22H,3-5,10-19H2,1-2H3.
What are the key properties of [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone?
[4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone has a molecular weight of 414.59 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-ethoxyphenyl)-6-methyl-1,4-diazepan-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 138551639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).