methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate

C15H29N3O3 — CID 79114779

IUPACmethyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate
SMILESCCN(CC(=O)NCCCC(=O)OC)C1CCC(N)CC1
InChIInChI=1S/C15H29N3O3/c1-3-18(13-8-6-12(16)7-9-13)11-14(19)17-10-4-5-15(20)21-2/h12-13H,3-11,16H2,1-2H3,(H,17,19)
InChIKeyALSLACTZSQZRMP-UHFFFAOYSA-N
MW299.42 g/mol
LogP0.65
Rot. Bonds8

About methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate

methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate (PubChem CID 79114779) has the molecular formula C15H29N3O3 and a molecular weight of 299.42 g/mol. Its IUPAC name is methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate
PubChem CID79114779
Molecular FormulaC15H29N3O3
Molecular Weight299.42 g/mol
Exact Mass299.22
IUPAC Namemethyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate
SMILESCCN(CC(=O)NCCCC(=O)OC)C1CCC(N)CC1
InChIInChI=1S/C15H29N3O3/c1-3-18(13-8-6-12(16)7-9-13)11-14(19)17-10-4-5-15(20)21-2/h12-13H,3-11,16H2,1-2H3,(H,17,19)
InChIKeyALSLACTZSQZRMP-UHFFFAOYSA-N
XLogP0.65
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.42
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[[2-[cyclobutyl(2-hydroxyethyl)amino]acetyl]amino]butanoate
CID 102676800
methyl 4-[(4-aminocyclohexyl)-methylamino]butanoate;dihydrochloride
CID 70135287
ethyl 6-[(4-aminocyclohexyl)-ethylamino]hexanoate
CID 79116311
methyl 4-[[2-[(3-amino-2,2-dimethylpropyl)-ethylamino]acetyl]amino]butanoate
CID 79668203
N-(3-cyclohexyloxypropyl)-2-[cyclopentyl(ethyl)amino]acetamide
CID 87017395
2-[(3-aminocyclohexyl)-ethylamino]-N-ethylacetamide
CID 79467932
4-[(4-aminocyclohexyl)-ethylamino]-N-methylbutanamide
CID 79116146
3-[(4-aminocyclohexyl)-ethylamino]propanoic acid
CID 79115702
2-[ethyl(piperidin-4-yl)amino]-N-propylacetamide
CID 60806113
methyl 4-[(4-methoxy-4-oxobutyl)amino]-4-oxobutanoate
CID 108808749
N-butyl-2-[ethyl(pyrrolidin-3-yl)amino]acetamide
CID 63300417
2-[(4-aminocyclohexyl)-ethylamino]-N-(4-methylphenyl)acetamide
CID 79114144

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate?
The IUPAC name of methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate (CID 79114779) is methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate.
What is the SMILES notation for methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate?
The canonical SMILES for methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate is CCN(CC(=O)NCCCC(=O)OC)C1CCC(N)CC1.
What is the InChIKey of methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate?
The InChIKey is ALSLACTZSQZRMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O3/c1-3-18(13-8-6-12(16)7-9-13)11-14(19)17-10-4-5-15(20)21-2/h12-13H,3-11,16H2,1-2H3,(H,17,19).
What are the key properties of methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate?
methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate has a molecular weight of 299.42 g/mol, XLogP of 0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-aminocyclohexyl)-ethylamino]acetyl]amino]butanoate is sourced from PubChem (CID 79114779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).