benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid

C15H22N4O2 — CID 70047293

IUPACbenzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid
SMILES[H]/N=C(\N)N1CCC[C@H](CN(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C15H22N4O2/c16-14(17)18-8-4-7-13(10-18)11-19(15(20)21)9-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H3,16,17)(H,20,21)/t13-/m0/s1
InChIKeyPLAUCNLLQWEWET-ZDUSSCGKSA-N
MW290.37 g/mol
LogP1.77
Rot. Bonds4

About benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid

benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid (PubChem CID 70047293) has the molecular formula C15H22N4O2 and a molecular weight of 290.37 g/mol. Its IUPAC name is benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid
PubChem CID70047293
Molecular FormulaC15H22N4O2
Molecular Weight290.37 g/mol
Exact Mass290.17
IUPAC Namebenzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid
SMILES[H]/N=C(\N)N1CCC[C@H](CN(Cc2ccccc2)C(=O)O)C1
InChIInChI=1S/C15H22N4O2/c16-14(17)18-8-4-7-13(10-18)11-19(15(20)21)9-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H3,16,17)(H,20,21)/t13-/m0/s1
InChIKeyPLAUCNLLQWEWET-ZDUSSCGKSA-N
XLogP1.77
TPSA93.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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(cyclohexylmethyl)carbamic acid
CID 57063774
benzyl(cyclopropylmethyl)carbamic acid
CID 68617171
benzyl N-[[1-(2-aminoacetyl)piperidin-3-yl]methyl]-N-ethylcarbamate
CID 66566689
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-ethylcarbamate
CID 96554011
2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one
CID 77143590
(3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide
CID 89199444
2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746230
N-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]acetamide
CID 139656045
benzyl-[[(3R)-piperidin-3-yl]methyl]carbamic acid;hydrochloride
CID 67098710
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
CID 66564337
benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate
CID 139656024
2-[benzyl(cyclobutylmethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120975549

Frequently Asked Questions

What is the IUPAC name of benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid?
The IUPAC name of benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid (CID 70047293) is benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid.
What is the SMILES notation for benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid?
The canonical SMILES for benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid is [H]/N=C(\N)N1CCC[C@H](CN(Cc2ccccc2)C(=O)O)C1.
What is the InChIKey of benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid?
The InChIKey is PLAUCNLLQWEWET-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O2/c16-14(17)18-8-4-7-13(10-18)11-19(15(20)21)9-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2,(H3,16,17)(H,20,21)/t13-/m0/s1.
What are the key properties of benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid?
benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid has a molecular weight of 290.37 g/mol, XLogP of 1.77, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[[(3S)-1-carbamimidoylpiperidin-3-yl]methyl]carbamic acid is sourced from PubChem (CID 70047293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).