benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate

C16H24N4O2 — CID 22257607

IUPACbenzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CC(CCN)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N4O2/c17-8-6-12-7-9-20(14(10-12)15(18)19)16(21)22-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11,17H2,(H3,18,19)
InChIKeySJFDHKBONURQGM-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.69
Rot. Bonds5

About benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate

benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate (PubChem CID 22257607) has the molecular formula C16H24N4O2 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate
PubChem CID22257607
Molecular FormulaC16H24N4O2
Molecular Weight304.39 g/mol
Exact Mass304.19
IUPAC Namebenzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate
SMILES[H]/N=C(\N)C1CC(CCN)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N4O2/c17-8-6-12-7-9-20(14(10-12)15(18)19)16(21)22-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11,17H2,(H3,18,19)
InChIKeySJFDHKBONURQGM-UHFFFAOYSA-N
XLogP1.69
TPSA105.43 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
dibenzyl 4-[3-(4-fluorophenyl)-3-oxopropyl]piperidine-1,2-dicarboxylate
CID 57273539
1-O-benzyl 2-O-methyl (2S,3R)-3-hydroxypyrrolidine-1,2-dicarboxylate
CID 169448826
dibenzyl (2S)-3-hydroxypyrrolidine-1,2-dicarboxylate;hydrochloride
CID 18346184
(2-methoxycarbonyl-1-phenylmethoxycarbonylpiperidin-4-yl)methylphosphonic acid
CID 54540544
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
[amino-(1-phenylmethoxycarbonylpyrrolidin-2-yl)methylidene]azanium chloride
CID 135905283
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 15485548
1-O-benzyl 4-O-ethyl (2R,4S)-2-carbamoylpiperidine-1,4-dicarboxylate
CID 129406668
(4-nitrophenyl)methyl (2S,4R)-2-carbamimidoyl-4-hydroxypyrrolidine-1-carboxylate
CID 57215200

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate (CID 22257607) is benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate is [H]/N=C(\N)C1CC(CCN)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate?
The InChIKey is SJFDHKBONURQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O2/c17-8-6-12-7-9-20(14(10-12)15(18)19)16(21)22-11-13-4-2-1-3-5-13/h1-5,12,14H,6-11,17H2,(H3,18,19).
What are the key properties of benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate?
benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-aminoethyl)-2-carbamimidoylpiperidine-1-carboxylate is sourced from PubChem (CID 22257607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).