(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C20H25N3O3 — CID 110816656

IUPAC(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3ccn(C)c3)CC2)cc1
InChIInChI=1S/C20H25N3O3/c1-3-26-18-7-5-16(6-8-18)19(24)22-10-4-11-23(14-13-22)20(25)17-9-12-21(2)15-17/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3
InChIKeyVHIVFDQGWHXAKX-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.41
Rot. Bonds4

About (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110816656) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110816656
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCCOc1ccc(C(=O)N2CCCN(C(=O)c3ccn(C)c3)CC2)cc1
InChIInChI=1S/C20H25N3O3/c1-3-26-18-7-5-16(6-8-18)19(24)22-10-4-11-23(14-13-22)20(25)17-9-12-21(2)15-17/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3
InChIKeyVHIVFDQGWHXAKX-UHFFFAOYSA-N
XLogP2.41
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-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

(4-methoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808183
aziridin-1-yl-(4-ethoxyphenyl)methanone
CID 121216936
(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808065
(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108543772
[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95320672
1-[4-(4-ethoxybenzoyl)-1,4-diazepan-1-yl]-2-phenylethanone
CID 110808271
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
[4-(2-bromoethyl)piperazin-1-yl]-(4-ethoxyphenyl)methanone
CID 80661218
1-[4-(4-ethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 172888753
[4-(2,5-dichlorobenzoyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545969
[4-(5-bromofuran-2-carbonyl)-1,4-diazepan-1-yl]-(4-ethoxyphenyl)methanone
CID 108545851

Frequently Asked Questions

What is the IUPAC name of (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110816656) is (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is CCOc1ccc(C(=O)N2CCCN(C(=O)c3ccn(C)c3)CC2)cc1.
What is the InChIKey of (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is VHIVFDQGWHXAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-26-18-7-5-16(6-8-18)19(24)22-10-4-11-23(14-13-22)20(25)17-9-12-21(2)15-17/h5-9,12,15H,3-4,10-11,13-14H2,1-2H3.
What are the key properties of (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 355.44 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110816656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).