4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid

C18H25N3O4 — CID 122020079

IUPAC4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)CC1C(=O)NCCCN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H25N3O4/c1-12(2)10-15-16(22)19-8-3-9-21(15)18(25)20-11-13-4-6-14(7-5-13)17(23)24/h4-7,12,15H,3,8-11H2,1-2H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyGADGUPASPXUXCL-UHFFFAOYSA-N
MW347.42 g/mol
LogP1.83
Rot. Bonds5

About 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid

4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid (PubChem CID 122020079) has the molecular formula C18H25N3O4 and a molecular weight of 347.42 g/mol. Its IUPAC name is 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid
PubChem CID122020079
Molecular FormulaC18H25N3O4
Molecular Weight347.42 g/mol
Exact Mass347.18
IUPAC Name4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid
SMILESCC(C)CC1C(=O)NCCCN1C(=O)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H25N3O4/c1-12(2)10-15-16(22)19-8-3-9-21(15)18(25)20-11-13-4-6-14(7-5-13)17(23)24/h4-7,12,15H,3,8-11H2,1-2H3,(H,19,22)(H,20,25)(H,23,24)
InChIKeyGADGUPASPXUXCL-UHFFFAOYSA-N
XLogP1.83
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.42
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

4-[[[2-(2-methylpropyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122019638
bis(4-[(2S)-2-amino-3-phenylpropanoyl]-3-(2-methylpropyl)-1,4-diazepan-2-one);hydrate
CID 70477417
methyl 4-[2-[(2S)-2-(2-methylpropyl)-3-oxopiperazin-1-yl]-2-oxoethyl]benzoate
CID 125144565
(2S)-N-(3-methoxy-2,4-dimethylphenyl)-2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carboxamide
CID 129487731
4-[[(2-cyclobutylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 122019573
N-[(4-methylphenyl)methyl]-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 156611612
(8aR,12aS)-N-[(4-methylphenyl)methyl]-8-oxo-2,3,4,5,6,7,8a,9,10,11,12,12a-dodecahydrobenzo[b][1,5]diazecine-1-carboxamide
CID 110201310
4-[[(4-methyl-2-propan-2-ylpiperazine-1-carbonyl)amino]methyl]benzoic acid
CID 122021060
(1S,11R)-N-benzyl-10-oxo-2,9-diazabicyclo[9.3.0]tetradecane-2-carboxamide
CID 110199324
4-[[[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020325
4-[[[2-(2-hydroxy-2-phenylethyl)pyrrolidine-1-carbonyl]amino]methyl]benzoic acid
CID 122020978
(3S)-4-(1-methylimidazole-4-carbonyl)-3-(2-methylpropyl)-1,4-diazepan-2-one
CID 164635145

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid (CID 122020079) is 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid is CC(C)CC1C(=O)NCCCN1C(=O)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid?
The InChIKey is GADGUPASPXUXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4/c1-12(2)10-15-16(22)19-8-3-9-21(15)18(25)20-11-13-4-6-14(7-5-13)17(23)24/h4-7,12,15H,3,8-11H2,1-2H3,(H,19,22)(H,20,25)(H,23,24).
What are the key properties of 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid?
4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid has a molecular weight of 347.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-methylpropyl)-3-oxo-1,4-diazepane-1-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).