2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

C18H29N3O2 — CID 110899232

IUPAC2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1CN1CCCN(C(=O)CN(C)CCO)CC1
InChIInChI=1S/C18H29N3O2/c1-16-6-3-4-7-17(16)14-20-8-5-9-21(11-10-20)18(23)15-19(2)12-13-22/h3-4,6-7,22H,5,8-15H2,1-2H3
InChIKeyAJQMEACJDXQDQH-UHFFFAOYSA-N
MW319.45 g/mol
LogP0.95
Rot. Bonds6

About 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone

2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 110899232) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
PubChem CID110899232
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
SMILESCc1ccccc1CN1CCCN(C(=O)CN(C)CCO)CC1
InChIInChI=1S/C18H29N3O2/c1-16-6-3-4-7-17(16)14-20-8-5-9-21(11-10-20)18(23)15-19(2)12-13-22/h3-4,6-7,22H,5,8-15H2,1-2H3
InChIKeyAJQMEACJDXQDQH-UHFFFAOYSA-N
XLogP0.95
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(2-methylphenyl)methyl]amino]-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 55410001
2-[[(2S)-butan-2-yl]-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]amino]acetic acid
CID 124683757
N-tert-butyl-2-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]acetamide
CID 8768478
N-(2-chlorophenyl)-2-[methyl-[2-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]amino]acetamide
CID 8843504
2-(methylamino)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 120703329
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 120772614
1-[(2-methylphenyl)methyl]azetidine;hydrochloride
CID 166756979
5-[2-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56808778
N-(2,6-dimethylphenyl)-2-[[2-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethyl]-methylamino]acetamide
CID 8793749
1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]ethanone
CID 55494144
[4-[(2-methylphenyl)methyl]piperazin-1-yl]-phenylmethanone
CID 780102
(3-chlorophenyl)-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 38991861

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone (CID 110899232) is 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is Cc1ccccc1CN1CCCN(C(=O)CN(C)CCO)CC1.
What is the InChIKey of 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is AJQMEACJDXQDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-16-6-3-4-7-17(16)14-20-8-5-9-21(11-10-20)18(23)15-19(2)12-13-22/h3-4,6-7,22H,5,8-15H2,1-2H3.
What are the key properties of 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone?
2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 319.45 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl(methyl)amino]-1-[4-[(2-methylphenyl)methyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 110899232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).