[1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

C20H27N3O — CID 53147830

IUPAC[1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C20H27N3O/c1-4-22-15-18(17-8-6-16(2)7-9-17)14-19(22)20(24)23-11-5-10-21(3)12-13-23/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyNAGWJWZDVVGHOW-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.26
Rot. Bonds3

About [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone

[1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 53147830) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID53147830
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC Name[1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C20H27N3O/c1-4-22-15-18(17-8-6-16(2)7-9-17)14-19(22)20(24)23-11-5-10-21(3)12-13-23/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyNAGWJWZDVVGHOW-UHFFFAOYSA-N
XLogP3.26
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 53147830) is [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CCn1cc(-c2ccc(C)cc2)cc1C(=O)N1CCCN(C)CC1.
What is the InChIKey of [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is NAGWJWZDVVGHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-4-22-15-18(17-8-6-16(2)7-9-17)14-19(22)20(24)23-11-5-10-21(3)12-13-23/h6-9,14-15H,4-5,10-13H2,1-3H3.
What are the key properties of [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 325.46 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(4-methylphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 53147830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).