2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C21H34N4O — CID 120772614

IUPAC2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1CN1CCCN(C(=O)CN2CCC(C)(CN)C2)CC1
InChIInChI=1S/C21H34N4O/c1-18-6-3-4-7-19(18)14-23-9-5-10-25(13-12-23)20(26)15-24-11-8-21(2,16-22)17-24/h3-4,6-7H,5,8-17,22H2,1-2H3
InChIKeyLMHPCWUHJJOTJL-UHFFFAOYSA-N
MW358.53 g/mol
LogP1.70
Rot. Bonds5

About 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 120772614) has the molecular formula C21H34N4O and a molecular weight of 358.53 g/mol. Its IUPAC name is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID120772614
Molecular FormulaC21H34N4O
Molecular Weight358.53 g/mol
Exact Mass358.27
IUPAC Name2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1CN1CCCN(C(=O)CN2CCC(C)(CN)C2)CC1
InChIInChI=1S/C21H34N4O/c1-18-6-3-4-7-19(18)14-23-9-5-10-25(13-12-23)20(26)15-24-11-8-21(2,16-22)17-24/h3-4,6-7H,5,8-17,22H2,1-2H3
InChIKeyLMHPCWUHJJOTJL-UHFFFAOYSA-N
XLogP1.70
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-(4-benzylpiperazin-1-yl)ethanone;dihydrochloride
CID 120772368
2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55573054
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110899232
2-[3-(methylamino)piperidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 119920308
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 120809227
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111123249
N-[[(3R)-1,3-dimethylpyrrolidin-3-yl]methyl]-4-[(2-methylphenyl)methyl]piperazine-1-carboxamide
CID 126450581
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56808778
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-1-(azepan-1-yl)ethanone
CID 107160703
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
2-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 111442669

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 120772614) is 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1ccccc1CN1CCCN(C(=O)CN2CCC(C)(CN)C2)CC1.
What is the InChIKey of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is LMHPCWUHJJOTJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O/c1-18-6-3-4-7-19(18)14-23-9-5-10-25(13-12-23)20(26)15-24-11-8-21(2,16-22)17-24/h3-4,6-7H,5,8-17,22H2,1-2H3.
What are the key properties of 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 358.53 g/mol, XLogP of 1.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 120772614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).