benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate

C18H27N3O2 — CID 70843461

IUPACbenzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
SMILESNC1CCC(N2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C18H27N3O2/c19-16-6-8-17(9-7-16)20-10-12-21(13-11-20)18(22)23-14-15-4-2-1-3-5-15/h1-5,16-17H,6-14,19H2
InChIKeyXQOKDUFYCNVJPB-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.21
Rot. Bonds3

About benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate

benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate (PubChem CID 70843461) has the molecular formula C18H27N3O2 and a molecular weight of 317.43 g/mol. Its IUPAC name is benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
PubChem CID70843461
Molecular FormulaC18H27N3O2
Molecular Weight317.43 g/mol
Exact Mass317.21
IUPAC Namebenzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate
SMILESNC1CCC(N2CCN(C(=O)OCc3ccccc3)CC2)CC1
InChIInChI=1S/C18H27N3O2/c19-16-6-8-17(9-7-16)20-10-12-21(13-11-20)18(22)23-14-15-4-2-1-3-5-15/h1-5,16-17H,6-14,19H2
InChIKeyXQOKDUFYCNVJPB-UHFFFAOYSA-N
XLogP2.21
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(3S)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 124666366
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(4-methoxypiperidin-1-yl)piperidine-1-carboxylate
CID 69040986
benzyl 4-(3-aminocyclobutyl)piperidine-1-carboxylate
CID 166595522
benzyl 4-bromopiperidine-1-carboxylate
CID 2776275
benzyl 4-[8-[(2-methylpropan-2-yl)oxycarbonyloxy]-8-azabicyclo[3.2.1]octan-3-yl]piperazine-1-carboxylate
CID 69132744
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
benzyl piperidine-1-carboxylate
CID 158057698

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate?
The IUPAC name of benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate (CID 70843461) is benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate is NC1CCC(N2CCN(C(=O)OCc3ccccc3)CC2)CC1.
What is the InChIKey of benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate?
The InChIKey is XQOKDUFYCNVJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O2/c19-16-6-8-17(9-7-16)20-10-12-21(13-11-20)18(22)23-14-15-4-2-1-3-5-15/h1-5,16-17H,6-14,19H2.
What are the key properties of benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate?
benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-aminocyclohexyl)piperazine-1-carboxylate is sourced from PubChem (CID 70843461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).