(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

C21H27N3O2 — CID 110808039

IUPAC(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cc(C)n(C)c3C)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-15-7-5-8-18(13-15)20(25)23-9-6-10-24(12-11-23)21(26)19-14-16(2)22(4)17(19)3/h5,7-8,13-14H,6,9-12H2,1-4H3
InChIKeyRIBYLWKHJHYYCN-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.94
Rot. Bonds2

About (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone

(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (PubChem CID 110808039) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
PubChem CID110808039
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
SMILESCc1cccc(C(=O)N2CCCN(C(=O)c3cc(C)n(C)c3C)CC2)c1
InChIInChI=1S/C21H27N3O2/c1-15-7-5-8-18(13-15)20(25)23-9-6-10-24(12-11-23)21(26)19-14-16(2)22(4)17(19)3/h5,7-8,13-14H,6,9-12H2,1-4H3
InChIKeyRIBYLWKHJHYYCN-UHFFFAOYSA-N
XLogP2.94
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1,5-dimethylpyrazole-4-carbonyl)-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 36637274
(4-fluoro-3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110816506
azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(3-bromophenyl)-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]methanone
CID 38462694
(2-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802146
[4-(3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 793254
6-methyl-3-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]-1H-pyridin-2-one
CID 87015397
1H-pyrrol-3-yl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815480
cyclopropyl-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110806546
(2-chlorophenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110802824
(4-methylsulfanylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)piperazin-1-yl]methanone
CID 110815727
(2S)-2-amino-1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 119282271

Frequently Asked Questions

What is the IUPAC name of (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone (CID 110808039) is (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is Cc1cccc(C(=O)N2CCCN(C(=O)c3cc(C)n(C)c3C)CC2)c1.
What is the InChIKey of (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
The InChIKey is RIBYLWKHJHYYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-15-7-5-8-18(13-15)20(25)23-9-6-10-24(12-11-23)21(26)19-14-16(2)22(4)17(19)3/h5,7-8,13-14H,6,9-12H2,1-4H3.
What are the key properties of (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone?
(3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 2.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl)-[4-(1,2,5-trimethylpyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110808039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).