methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate

C16H31N3O2 — CID 63926632

IUPACmethyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CN1CCN(C)C(C)C1)(NC(C)C)C1CC1
InChIInChI=1S/C16H31N3O2/c1-12(2)17-16(14-6-7-14,15(20)21-5)11-19-9-8-18(4)13(3)10-19/h12-14,17H,6-11H2,1-5H3
InChIKeyAQVJOWRDENZTTN-UHFFFAOYSA-N
MW297.44 g/mol
LogP0.94
Rot. Bonds6

About methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate

methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate (PubChem CID 63926632) has the molecular formula C16H31N3O2 and a molecular weight of 297.44 g/mol. Its IUPAC name is methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate
PubChem CID63926632
Molecular FormulaC16H31N3O2
Molecular Weight297.44 g/mol
Exact Mass297.24
IUPAC Namemethyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(CN1CCN(C)C(C)C1)(NC(C)C)C1CC1
InChIInChI=1S/C16H31N3O2/c1-12(2)17-16(14-6-7-14,15(20)21-5)11-19-9-8-18(4)13(3)10-19/h12-14,17H,6-11H2,1-5H3
InChIKeyAQVJOWRDENZTTN-UHFFFAOYSA-N
XLogP0.94
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate with MolForge

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Related Compounds

methyl 2-cyclopropyl-3-(2,6-dimethylpiperidin-1-yl)-2-(propan-2-ylamino)propanoate
CID 63908288
methyl 2-cyclopropyl-3-(2-methylpiperidin-1-yl)-2-(propan-2-ylamino)propanoate
CID 63907850
2-cyclopropyl-3-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)propanoic acid
CID 63907433
ethyl 2-cyclopropyl-3-(3,4-dimethylpyrrolidin-1-yl)-2-(propan-2-ylamino)propanoate
CID 79178055
2-cyclopropyl-3-piperidin-1-yl-2-(propan-2-ylamino)propanoic acid
CID 63908091
2-cyclopropyl-3-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)propanamide
CID 63908270
methyl 2-cyclopropyl-3-(3-ethylpiperidin-1-yl)-2-(methylamino)propanoate
CID 63911312
methyl 2-methyl-2-(propan-2-ylamino)-3-(3,4,5-trimethylpiperazin-1-yl)propanoate
CID 114539267
methyl 2-cyclopropyl-2-(methylamino)-3-(4-methylazepan-1-yl)propanoate
CID 63927664
methyl 2-cyclopropyl-3-(3-ethylmorpholin-4-yl)-2-(propan-2-ylamino)propanoate
CID 63909549
methyl 2-cyclopropyl-3-[(2-methylpropan-2-yl)oxy]-2-(propan-2-ylamino)propanoate
CID 63921517
2-cyclopropyl-3-(3-ethylpyrrolidin-1-yl)-2-(propan-2-ylamino)propanamide
CID 113418666

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate (CID 63926632) is methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate is COC(=O)C(CN1CCN(C)C(C)C1)(NC(C)C)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate?
The InChIKey is AQVJOWRDENZTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O2/c1-12(2)17-16(14-6-7-14,15(20)21-5)11-19-9-8-18(4)13(3)10-19/h12-14,17H,6-11H2,1-5H3.
What are the key properties of methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate?
methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate has a molecular weight of 297.44 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-3-(3,4-dimethylpiperazin-1-yl)-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 63926632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).