methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride

C19H32Cl2N4O3 — CID 67643198

IUPACmethyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride
SMILESCOC(=O)CCC1CCC(c2cn(C3CCNCC3)c(C(N)=O)n2)CC1.Cl.Cl
InChIInChI=1S/C19H30N4O3.2ClH/c1-26-17(24)7-4-13-2-5-14(6-3-13)16-12-23(19(22-16)18(20)25)15-8-10-21-11-9-15;;/h12-15,21H,2-11H2,1H3,(H2,20,25);2*1H
InChIKeyPMAVQJDEQRVRHS-UHFFFAOYSA-N
MW435.40 g/mol
LogP2.98
Rot. Bonds6

About methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride

methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride (PubChem CID 67643198) has the molecular formula C19H32Cl2N4O3 and a molecular weight of 435.40 g/mol. Its IUPAC name is methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride
PubChem CID67643198
Molecular FormulaC19H32Cl2N4O3
Molecular Weight435.40 g/mol
Exact Mass434.19
IUPAC Namemethyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride
SMILESCOC(=O)CCC1CCC(c2cn(C3CCNCC3)c(C(N)=O)n2)CC1.Cl.Cl
InChIInChI=1S/C19H30N4O3.2ClH/c1-26-17(24)7-4-13-2-5-14(6-3-13)16-12-23(19(22-16)18(20)25)15-8-10-21-11-9-15;;/h12-15,21H,2-11H2,1H3,(H2,20,25);2*1H
InChIKeyPMAVQJDEQRVRHS-UHFFFAOYSA-N
XLogP2.98
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride?
The IUPAC name of methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride (CID 67643198) is methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride.
What is the SMILES notation for methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride?
The canonical SMILES for methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride is COC(=O)CCC1CCC(c2cn(C3CCNCC3)c(C(N)=O)n2)CC1.Cl.Cl.
What is the InChIKey of methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride?
The InChIKey is PMAVQJDEQRVRHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O3.2ClH/c1-26-17(24)7-4-13-2-5-14(6-3-13)16-12-23(19(22-16)18(20)25)15-8-10-21-11-9-15;;/h12-15,21H,2-11H2,1H3,(H2,20,25);2*1H.
What are the key properties of methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride?
methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride has a molecular weight of 435.40 g/mol, XLogP of 2.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(2-carbamoyl-1-piperidin-4-ylimidazol-4-yl)cyclohexyl]propanoate;dihydrochloride is sourced from PubChem (CID 67643198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).