methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride

C21H39Cl2N3O3 — CID 67844736

IUPACmethyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride
SMILESCOC(=O)CCC1CCC(NC(=O)C2CCN(C3CCNCC3)CC2)CC1.Cl.Cl
InChIInChI=1S/C21H37N3O3.2ClH/c1-27-20(25)7-4-16-2-5-18(6-3-16)23-21(26)17-10-14-24(15-11-17)19-8-12-22-13-9-19;;/h16-19,22H,2-15H2,1H3,(H,23,26);2*1H
InChIKeyDNHIFFDHQUJYKM-UHFFFAOYSA-N
MW452.47 g/mol
LogP2.92
Rot. Bonds6

About methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride

methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride (PubChem CID 67844736) has the molecular formula C21H39Cl2N3O3 and a molecular weight of 452.47 g/mol. Its IUPAC name is methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride
PubChem CID67844736
Molecular FormulaC21H39Cl2N3O3
Molecular Weight452.47 g/mol
Exact Mass451.24
IUPAC Namemethyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride
SMILESCOC(=O)CCC1CCC(NC(=O)C2CCN(C3CCNCC3)CC2)CC1.Cl.Cl
InChIInChI=1S/C21H37N3O3.2ClH/c1-27-20(25)7-4-16-2-5-18(6-3-16)23-21(26)17-10-14-24(15-11-17)19-8-12-22-13-9-19;;/h16-19,22H,2-15H2,1H3,(H,23,26);2*1H
InChIKeyDNHIFFDHQUJYKM-UHFFFAOYSA-N
XLogP2.92
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride with MolForge

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Related Compounds

methyl 3-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]propanoate
CID 67802926
3-[4-[(4-piperidin-4-ylpiperazine-1-carbonyl)amino]cyclohexyl]propanoic acid;dihydrochloride
CID 67762666
methyl 2-[1-[4-(piperidine-4-carbonylamino)cyclohexanecarbonyl]piperidin-4-yl]acetate;2,2,2-trifluoroacetic acid
CID 67802785
N-cyclohexyl-1-(2-piperidin-4-ylethyl)piperidine-4-carboxamide
CID 67801916
methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate
CID 18969401
1-acetyl-N-(1-cyclopropylpiperidin-4-yl)piperidine-4-carboxamide
CID 110750203
N-(1-cyclohexylpiperidin-4-yl)pyrrolidine-3-carboxamide
CID 119895220
methyl 3-[4-[(2-piperidin-4-yl-1,3-thiazole-4-carbonyl)amino]cyclohexyl]propanoate
CID 18969415
N-piperidin-4-ylcyclopropanecarboxamide
CID 1445166
N-[(1-piperidin-4-ylpiperidin-4-yl)methyl]acetamide
CID 102736375
methyl 3-[4-[(4-methyl-2-piperidin-4-yl-1,3-thiazole-5-carbonyl)amino]cyclohexyl]propanoate
CID 15391219
2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride
CID 67719383

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride?
The IUPAC name of methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride (CID 67844736) is methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride.
What is the SMILES notation for methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride?
The canonical SMILES for methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride is COC(=O)CCC1CCC(NC(=O)C2CCN(C3CCNCC3)CC2)CC1.Cl.Cl.
What is the InChIKey of methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride?
The InChIKey is DNHIFFDHQUJYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O3.2ClH/c1-27-20(25)7-4-16-2-5-18(6-3-16)23-21(26)17-10-14-24(15-11-17)19-8-12-22-13-9-19;;/h16-19,22H,2-15H2,1H3,(H,23,26);2*1H.
What are the key properties of methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride?
methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride has a molecular weight of 452.47 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(1-piperidin-4-ylpiperidine-4-carbonyl)amino]cyclohexyl]propanoate;dihydrochloride is sourced from PubChem (CID 67844736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).