4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid

C15H26N2O4 — CID 104963723

IUPAC4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESNCC1CCC(C(=O)NCC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C15H26N2O4/c16-9-11-1-3-12(4-2-11)13(18)17-10-15(14(19)20)5-7-21-8-6-15/h11-12H,1-10,16H2,(H,17,18)(H,19,20)
InChIKeyPAGUXLIDVYYBQX-UHFFFAOYSA-N
MW298.38 g/mol
LogP0.75
Rot. Bonds5

About 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid

4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 104963723) has the molecular formula C15H26N2O4 and a molecular weight of 298.38 g/mol. Its IUPAC name is 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID104963723
Molecular FormulaC15H26N2O4
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid
SMILESNCC1CCC(C(=O)NCC2(C(=O)O)CCOCC2)CC1
InChIInChI=1S/C15H26N2O4/c16-9-11-1-3-12(4-2-11)13(18)17-10-15(14(19)20)5-7-21-8-6-15/h11-12H,1-10,16H2,(H,17,18)(H,19,20)
InChIKeyPAGUXLIDVYYBQX-UHFFFAOYSA-N
XLogP0.75
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(cyclopentanecarbonylamino)methyl]oxane-4-carboxylic acid
CID 115438442
4-[[[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120541675
4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115439966
4-(aminomethyl)-N-[2-(oxan-4-yl)ethyl]cyclohexane-1-carboxamide
CID 115151067
4-(aminomethyl)-N-[2-(cyclopropanecarbonylamino)ethyl]cyclohexane-1-carboxamide
CID 104963779
4-[[(2,2-dimethylcyclopentanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 107175835
1-[(cyclohexanecarbonylamino)methyl]cyclohexane-1-carboxylic acid
CID 69400249
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294
1-[[[5-(aminomethyl)oxolane-2-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115450789
4-[[[(2R)-piperidine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 104914473
1-[[[3-(aminomethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451548
4-[[(1-aminocyclohexanecarbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115439913

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid (CID 104963723) is 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid is NCC1CCC(C(=O)NCC2(C(=O)O)CCOCC2)CC1.
What is the InChIKey of 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is PAGUXLIDVYYBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O4/c16-9-11-1-3-12(4-2-11)13(18)17-10-15(14(19)20)5-7-21-8-6-15/h11-12H,1-10,16H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 298.38 g/mol, XLogP of 0.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(aminomethyl)cyclohexanecarbonyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 104963723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).