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

C19H23N3O2 — CID 110808065

IUPAC(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccn(C)c3)CC2)cc1
InChIInChI=1S/C19H23N3O2/c1-15-4-6-16(7-5-15)18(23)21-9-3-10-22(13-12-21)19(24)17-8-11-20(2)14-17/h4-8,11,14H,3,9-10,12-13H2,1-2H3
InChIKeyOMQQAEJZIICKEC-UHFFFAOYSA-N
MW325.41 g/mol
LogP2.32
Rot. Bonds2

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

(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808065) has the molecular formula C19H23N3O2 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808065
Molecular FormulaC19H23N3O2
Molecular Weight325.41 g/mol
Exact Mass325.18
IUPAC Name(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCN(C(=O)c3ccn(C)c3)CC2)cc1
InChIInChI=1S/C19H23N3O2/c1-15-4-6-16(7-5-15)18(23)21-9-3-10-22(13-12-21)19(24)17-8-11-20(2)14-17/h4-8,11,14H,3,9-10,12-13H2,1-2H3
InChIKeyOMQQAEJZIICKEC-UHFFFAOYSA-N
XLogP2.32
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluorophenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808133
(4-methoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808183
(4-ethoxyphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816656
(4-methylphenyl)-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110798290
[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803075
ethane;(4-methylphenyl)-piperidin-1-ylmethanone
CID 142182120
(4-ethylsulfonyl-1,4-diazepan-1-yl)-(1-methylpyrrol-3-yl)methanone
CID 110810097
N-tert-butyl-4-(1-methylpyrrole-3-carbonyl)-1,4-diazepane-1-carboxamide
CID 110813577
(4-methylphenyl)-pyrrolidin-1-ylmethanone;propane
CID 143994279
[4-[(4-methylphenyl)methylsulfonyl]piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110805309
2,3-dihydro-1-benzofuran-5-yl-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816782
[4-(3-methylphenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762685

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808065) is (4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1ccc(C(=O)N2CCCN(C(=O)c3ccn(C)c3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is OMQQAEJZIICKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2/c1-15-4-6-16(7-5-15)18(23)21-9-3-10-22(13-12-21)19(24)17-8-11-20(2)14-17/h4-8,11,14H,3,9-10,12-13H2,1-2H3.
What are the key properties of (4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 325.41 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(1-methylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).