methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate

C19H28N2O2 — CID 135181800

IUPACmethyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(CC3CC3)C(C)(C)C2)cc1
InChIInChI=1S/C19H28N2O2/c1-19(2)14-20(10-11-21(19)13-16-4-5-16)12-15-6-8-17(9-7-15)18(22)23-3/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyCLIWFJHRMNAAPH-UHFFFAOYSA-N
MW316.44 g/mol
LogP2.78
Rot. Bonds5

About methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate

methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate (PubChem CID 135181800) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate
PubChem CID135181800
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Namemethyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCN(CC3CC3)C(C)(C)C2)cc1
InChIInChI=1S/C19H28N2O2/c1-19(2)14-20(10-11-21(19)13-16-4-5-16)12-15-6-8-17(9-7-15)18(22)23-3/h6-9,16H,4-5,10-14H2,1-3H3
InChIKeyCLIWFJHRMNAAPH-UHFFFAOYSA-N
XLogP2.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[(4-cyclopropylpiperazin-1-yl)methyl]benzoate
CID 61441365
methyl 4-[[(2S,5R)-4-(cyclopropylmethyl)-2,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 135182157
methyl 4-[[4-(pyrazol-1-ylmethyl)piperidin-1-yl]methyl]benzoate
CID 90495331
methyl 4-(azocan-1-ylmethyl)benzoate
CID 28829596
methyl 4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzoate
CID 79038440
methyl 4-[[(3R)-3-methylpiperidin-1-yl]methyl]benzoate
CID 782095
methyl 1-[(4-methoxycarbonylphenyl)methyl]pyrrolidine-3-carboxylate
CID 112730539
methyl 4-[(4-hydrazinyl-4-methylpiperidin-1-yl)methyl]benzoate
CID 123447312
2-[1-[(4-methoxycarbonylphenyl)methyl]piperidin-3-yl]acetic acid
CID 65060247
methyl 4-(thiomorpholin-4-ylmethyl)benzoate
CID 10106210
methyl 4-(morpholin-4-ylmethyl)benzoate
CID 10466592
methyl 4-[[4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidin-1-yl]methyl]benzoate
CID 71781227

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate (CID 135181800) is methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCN(CC3CC3)C(C)(C)C2)cc1.
What is the InChIKey of methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate?
The InChIKey is CLIWFJHRMNAAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-19(2)14-20(10-11-21(19)13-16-4-5-16)12-15-6-8-17(9-7-15)18(22)23-3/h6-9,16H,4-5,10-14H2,1-3H3.
What are the key properties of methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate?
methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate has a molecular weight of 316.44 g/mol, XLogP of 2.78, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(cyclopropylmethyl)-3,3-dimethylpiperazin-1-yl]methyl]benzoate is sourced from PubChem (CID 135181800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).