methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate

C18H34N4O3 — CID 86842409

IUPACmethyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)N2CCN(CCC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H34N4O3/c1-18(2,3)7-10-20-11-13-21(14-12-20)16(23)19-15-5-8-22(9-6-15)17(24)25-4/h15H,5-14H2,1-4H3,(H,19,23)
InChIKeyODDRCUUCMWXSNR-UHFFFAOYSA-N
MW354.50 g/mol
LogP1.98
Rot. Bonds3

About methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate

methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 86842409) has the molecular formula C18H34N4O3 and a molecular weight of 354.50 g/mol. Its IUPAC name is methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate
PubChem CID86842409
Molecular FormulaC18H34N4O3
Molecular Weight354.50 g/mol
Exact Mass354.26
IUPAC Namemethyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC(NC(=O)N2CCN(CCC(C)(C)C)CC2)CC1
InChIInChI=1S/C18H34N4O3/c1-18(2,3)7-10-20-11-13-21(14-12-20)16(23)19-15-5-8-22(9-6-15)17(24)25-4/h15H,5-14H2,1-4H3,(H,19,23)
InChIKeyODDRCUUCMWXSNR-UHFFFAOYSA-N
XLogP1.98
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]piperazine-1-carboxylate
CID 108989873
methyl 4-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]amino]piperidine-1-carboxylate
CID 75500546
methyl 3-[4-(cyclopentylcarbamoyl)piperazin-1-yl]propanoate
CID 78973033
tert-butyl 4-(azetidine-1-carbonylamino)piperidine-1-carboxylate
CID 71940585
tert-butyl 4-(pyrrolidine-1-carbonylamino)piperidine-1-carboxylate
CID 53255659
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
N-cyclopentyl-4-(2-hydroxy-2-methylpropyl)piperazine-1-carboxamide
CID 78924950
ethyl 4-(piperidine-1-carbonylamino)piperidine-1-carboxylate
CID 108987901
methyl 4-(2,2-dimethylpropylcarbamoyl)piperazine-1-carboxylate
CID 110810861
N-[1-(2-aminoethyl)piperidin-4-yl]-4-methylpiperidine-1-carboxamide
CID 79160685
methyl 4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]piperidine-1-carboxylate
CID 108558897
N-cycloheptyl-4-[3-(dimethylamino)propyl]piperazine-1-carboxamide
CID 113106139

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate (CID 86842409) is methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate is COC(=O)N1CCC(NC(=O)N2CCN(CCC(C)(C)C)CC2)CC1.
What is the InChIKey of methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is ODDRCUUCMWXSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O3/c1-18(2,3)7-10-20-11-13-21(14-12-20)16(23)19-15-5-8-22(9-6-15)17(24)25-4/h15H,5-14H2,1-4H3,(H,19,23).
What are the key properties of methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate?
methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 354.50 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3,3-dimethylbutyl)piperazine-1-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 86842409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).