4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid

C14H25N3O4 — CID 115440266

IUPAC4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCN1CCCN(C(=O)NCC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C14H25N3O4/c1-16-5-2-6-17(8-7-16)13(20)15-11-14(12(18)19)3-9-21-10-4-14/h2-11H2,1H3,(H,15,20)(H,18,19)
InChIKeyKNBAMSQPGLRPBG-UHFFFAOYSA-N
MW299.37 g/mol
LogP0.21
Rot. Bonds3

About 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115440266) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115440266
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Name4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCN1CCCN(C(=O)NCC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C14H25N3O4/c1-16-5-2-6-17(8-7-16)13(20)15-11-14(12(18)19)3-9-21-10-4-14/h2-11H2,1H3,(H,15,20)(H,18,19)
InChIKeyKNBAMSQPGLRPBG-UHFFFAOYSA-N
XLogP0.21
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115446252
4-[(morpholine-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 113310020
1-[[(4-acetyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115446651
4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440582
4-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 102962837
4-[[(3-fluoropiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 154865412
4-[[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440579
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
1-[[(4-propan-2-ylpiperazine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312419
1-[[(4-ethylpiperidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115434102
4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440404
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 115440266) is 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid is CN1CCCN(C(=O)NCC2(C(=O)O)CCOCC2)CC1.
What is the InChIKey of 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is KNBAMSQPGLRPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-16-5-2-6-17(8-7-16)13(20)15-11-14(12(18)19)3-9-21-10-4-14/h2-11H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 299.37 g/mol, XLogP of 0.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).