1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid

C16H23N3O3 — CID 74231746

IUPAC1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid
SMILESCc1ccccc1CNC(=O)CN1CCNCC(C(=O)O)C1
InChIInChI=1S/C16H23N3O3/c1-12-4-2-3-5-13(12)9-18-15(20)11-19-7-6-17-8-14(10-19)16(21)22/h2-5,14,17H,6-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyDAZLUTTWMAFWKA-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.22
Rot. Bonds5

About 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid

1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid (PubChem CID 74231746) has the molecular formula C16H23N3O3 and a molecular weight of 305.38 g/mol. Its IUPAC name is 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid
PubChem CID74231746
Molecular FormulaC16H23N3O3
Molecular Weight305.38 g/mol
Exact Mass305.17
IUPAC Name1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid
SMILESCc1ccccc1CNC(=O)CN1CCNCC(C(=O)O)C1
InChIInChI=1S/C16H23N3O3/c1-12-4-2-3-5-13(12)9-18-15(20)11-19-7-6-17-8-14(10-19)16(21)22/h2-5,14,17H,6-11H2,1H3,(H,18,20)(H,21,22)
InChIKeyDAZLUTTWMAFWKA-UHFFFAOYSA-N
XLogP0.22
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 119904532
N-[(2-methylphenyl)methyl]-2-(3-methylpiperidin-1-yl)acetamide
CID 108996675
1-[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119904533
2-[2-(1-methylimidazol-2-yl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 120869804
1-[2-[(2-fluorophenyl)methylamino]-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 63031194
N-[(2-methylphenyl)methyl]-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]acetamide
CID 30738049
4-methyl-3-[[(2-piperazin-1-ylacetyl)amino]methyl]benzoic acid
CID 122559628
8-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56914914
1-[(2-methylphenyl)methyl]-3-(2-piperazin-1-ylethyl)urea
CID 108897157
N-[2-(2-methylphenyl)ethyl]-2-[(3R)-3-phenylpyrrolidin-1-yl]acetamide
CID 95333668
N-(naphthalen-1-ylmethyl)-2-piperazin-1-ylacetamide;2,2,2-trifluoroacetic acid
CID 172895290
2-[(3R)-3-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
CID 129351669

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid?
The IUPAC name of 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid (CID 74231746) is 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid?
The canonical SMILES for 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid is Cc1ccccc1CNC(=O)CN1CCNCC(C(=O)O)C1.
What is the InChIKey of 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid?
The InChIKey is DAZLUTTWMAFWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3/c1-12-4-2-3-5-13(12)9-18-15(20)11-19-7-6-17-8-14(10-19)16(21)22/h2-5,14,17H,6-11H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid?
1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid has a molecular weight of 305.38 g/mol, XLogP of 0.22, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]-1,4-diazepane-6-carboxylic acid is sourced from PubChem (CID 74231746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).