benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate

C18H29N3O2 — CID 66564362

IUPACbenzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
SMILESCC(C)N(CCN)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H29N3O2/c1-15(2)21(12-10-19)17-9-6-11-20(13-17)18(22)23-14-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14,19H2,1-2H3
InChIKeyCWOWARLGPRVPDG-UHFFFAOYSA-N
MW319.45 g/mol
LogP2.46
Rot. Bonds6

About benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate

benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate (PubChem CID 66564362) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
PubChem CID66564362
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Namebenzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
SMILESCC(C)N(CCN)C1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C18H29N3O2/c1-15(2)21(12-10-19)17-9-6-11-20(13-17)18(22)23-14-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14,19H2,1-2H3
InChIKeyCWOWARLGPRVPDG-UHFFFAOYSA-N
XLogP2.46
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3R)-3-[2-hydroxyethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564317
benzyl (3S)-3-[2-hydroxyethyl(propan-2-yl)amino]pyrrolidine-1-carboxylate
CID 66564312
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 3-[2-aminopropanoyl(methyl)amino]piperidine-1-carboxylate
CID 77143740
2-[methyl-[(3S)-1-phenylmethoxycarbonylpiperidin-3-yl]amino]acetic acid
CID 66563953
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 96552357
2-amino-1-[(3R)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]ethanone
CID 66567137
N'-[(3S)-1-benzylpiperidin-3-yl]-N'-propan-2-ylethane-1,2-diamine
CID 66565104
benzyl 4-(dimethylamino)azepane-1-carboxylate
CID 59598099
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-(2-methylpropanoyloxy)piperidine-1-carboxylate
CID 174760460

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate (CID 66564362) is benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate is CC(C)N(CCN)C1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate?
The InChIKey is CWOWARLGPRVPDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-15(2)21(12-10-19)17-9-6-11-20(13-17)18(22)23-14-16-7-4-3-5-8-16/h3-5,7-8,15,17H,6,9-14,19H2,1-2H3.
What are the key properties of benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate?
benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate has a molecular weight of 319.45 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 66564362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).