methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride

C22H38ClN3O4 — CID 67803341

IUPACmethyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride
SMILESCOC(=O)CC1CCN(C(=O)C2CCC(NC(=O)CC3CCNCC3)CC2)CC1.Cl
InChIInChI=1S/C22H37N3O4.ClH/c1-29-21(27)15-17-8-12-25(13-9-17)22(28)18-2-4-19(5-3-18)24-20(26)14-16-6-10-23-11-7-16;/h16-19,23H,2-15H2,1H3,(H,24,26);1H
InChIKeyKZEKEAOHTONRCP-UHFFFAOYSA-N
MW444.02 g/mol
LogP2.27
Rot. Bonds6

About methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride

methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride (PubChem CID 67803341) has the molecular formula C22H38ClN3O4 and a molecular weight of 444.02 g/mol. Its IUPAC name is methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride
PubChem CID67803341
Molecular FormulaC22H38ClN3O4
Molecular Weight444.02 g/mol
Exact Mass443.26
IUPAC Namemethyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride
SMILESCOC(=O)CC1CCN(C(=O)C2CCC(NC(=O)CC3CCNCC3)CC2)CC1.Cl
InChIInChI=1S/C22H37N3O4.ClH/c1-29-21(27)15-17-8-12-25(13-9-17)22(28)18-2-4-19(5-3-18)24-20(26)14-16-6-10-23-11-7-16;/h16-19,23H,2-15H2,1H3,(H,24,26);1H
InChIKeyKZEKEAOHTONRCP-UHFFFAOYSA-N
XLogP2.27
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.02
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride with MolForge

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Related Compounds

methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid
CID 67802785
methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate
CID 67802926
2-cyclopentyl-N-[4-[3-(methylaminomethyl)pyrrolidine-1-carbonyl]cyclohexyl]acetamide
CID 119541337
2-cyclohexyl-N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohexyl]acetamide
CID 119637051
N-[1-(cyclopropanecarbonyl)piperidin-4-yl]piperidine-4-carboxamide
CID 43711892
methyl 2-[1-[4-(2-piperidin-4-ylethyl)benzoyl]piperidin-4-yl]acetate;hydrochloride
CID 22362311
cyclopropyl-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 80552531
cyclopropyl-[4-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 169490468
tert-butyl 4-[2-(cyclopentylamino)-2-oxoethyl]piperidine-1-carboxylate
CID 172898653
methyl 2-(1-methylpiperidin-4-yl)acetate;hydrochloride
CID 170913421
2-[1-[4-(cyclopentanecarbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetic acid
CID 119178723
N-cyclopropyl-2-[4-(piperidine-4-carbonyl)piperazin-1-yl]propanamide;dihydrochloride
CID 119839032

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride (CID 67803341) is methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride is COC(=O)CC1CCN(C(=O)C2CCC(NC(=O)CC3CCNCC3)CC2)CC1.Cl.
What is the InChIKey of methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride?
The InChIKey is KZEKEAOHTONRCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O4.ClH/c1-29-21(27)15-17-8-12-25(13-9-17)22(28)18-2-4-19(5-3-18)24-20(26)14-16-6-10-23-11-7-16;/h16-19,23H,2-15H2,1H3,(H,24,26);1H.
What are the key properties of methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride?
methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride has a molecular weight of 444.02 g/mol, XLogP of 2.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[4-[(2-piperidin-4-ylacetyl)amino]cyclohexanecarbonyl]piperidin-4-yl]acetate;hydrochloride is sourced from PubChem (CID 67803341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).