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

C20H27N3O2 — CID 53147777

IUPAC[1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCn1cc(-c2ccc(OC)cc2)cc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C20H27N3O2/c1-4-22-15-17(16-6-8-18(25-3)9-7-16)14-19(22)20(24)23-11-5-10-21(2)12-13-23/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyCEATZYQPNBTDBT-UHFFFAOYSA-N
MW341.46 g/mol
LogP2.96
Rot. Bonds4

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

[1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 53147777) has the molecular formula C20H27N3O2 and a molecular weight of 341.46 g/mol. Its IUPAC name is [1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID53147777
Molecular FormulaC20H27N3O2
Molecular Weight341.46 g/mol
Exact Mass341.21
IUPAC Name[1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCn1cc(-c2ccc(OC)cc2)cc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C20H27N3O2/c1-4-22-15-17(16-6-8-18(25-3)9-7-16)14-19(22)20(24)23-11-5-10-21(2)12-13-23/h6-9,14-15H,4-5,10-13H2,1-3H3
InChIKeyCEATZYQPNBTDBT-UHFFFAOYSA-N
XLogP2.96
TPSA37.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 6467901
(4-methylpiperazin-1-yl)-(1-propyl-4-pyridin-4-ylpyrrol-2-yl)methanone
CID 71840944
(4-methoxyphenyl) 4-methyl-1,4-diazepane-1-carboxylate
CID 89421681
(2-amino-5-methoxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 54878519
1-ethyl-5-methoxy-2-[4-(4-methyl-1,4-diazepane-1-carbonyl)phenyl]indole-3-carbonitrile
CID 58694518
(4-amino-1-methylpyrrol-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43643113
[3-(4-methoxyphenyl)imidazo[1,2-a]pyridin-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 87051612
2-(2,4-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 39948329
(4-methoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808183
3,3-diethyl-5-[4-(4-methoxyphenyl)phenyl]-2-(4-methylpiperazine-1-carbonyl)-5-oxopentanoic acid
CID 142651180
(2,5-dimethylpyrazol-3-yl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 56816524
(4-ethylpiperazin-1-yl)-(6-methoxy-1-methylindol-2-yl)methanone
CID 110849904

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 53147777) is [1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is CCn1cc(-c2ccc(OC)cc2)cc1C(=O)N1CCCN(C)CC1.
What is the InChIKey of [1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CEATZYQPNBTDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O2/c1-4-22-15-17(16-6-8-18(25-3)9-7-16)14-19(22)20(24)23-11-5-10-21(2)12-13-23/h6-9,14-15H,4-5,10-13H2,1-3H3.
What are the key properties of [1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 341.46 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-4-(4-methoxyphenyl)pyrrol-2-yl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 53147777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).