methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate

C21H32N4O2 — CID 19391523

IUPACmethyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCC(CN3CCC(CC(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C21H32N4O2/c1-27-20(26)14-16-6-10-24(11-7-16)15-17-8-12-25(13-9-17)19-4-2-18(3-5-19)21(22)23/h2-5,16-17H,6-15H2,1H3,(H3,22,23)
InChIKeyWTWAUWKUGWAVGF-UHFFFAOYSA-N
MW372.51 g/mol
LogP2.46
Rot. Bonds6

About methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate

methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate (PubChem CID 19391523) has the molecular formula C21H32N4O2 and a molecular weight of 372.51 g/mol. Its IUPAC name is methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
PubChem CID19391523
Molecular FormulaC21H32N4O2
Molecular Weight372.51 g/mol
Exact Mass372.25
IUPAC Namemethyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
SMILES[H]/N=C(\N)c1ccc(N2CCC(CN3CCC(CC(=O)OC)CC3)CC2)cc1
InChIInChI=1S/C21H32N4O2/c1-27-20(26)14-16-6-10-24(11-7-16)15-17-8-12-25(13-9-17)19-4-2-18(3-5-19)21(22)23/h2-5,16-17H,6-15H2,1H3,(H3,22,23)
InChIKeyWTWAUWKUGWAVGF-UHFFFAOYSA-N
XLogP2.46
TPSA82.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
CID 67576280
methyl 4-[[1-(4-carbamimidoylphenyl)piperidine-4-carbonyl]amino]butanoate;dihydrochloride
CID 19391280
2-methylpropyl 2-[1-[4-(4-carbamimidoylphenyl)piperazine-1-carbonyl]piperidin-4-yl]acetate
CID 19391542
methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylamino]methyl]-2-oxopyrrolidin-3-yl]acetate
CID 22856611
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
methyl 2-[1-[2-(4-carbamimidoylphenyl)-3-methylimidazo[4,5-b]pyridin-5-yl]piperidin-4-yl]acetate
CID 19921153
methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate
CID 22444760
methyl 4-[4-(4-carbamimidoylphenyl)piperazin-1-yl]-1-(2-ethoxy-2-oxoethyl)piperidine-3-carboxylate;hydrochloride
CID 22444759
methyl 2-[(3S,5S)-5-[[[1-(4-carbamimidoylphenyl)piperidin-4-yl]-methylsulfonylamino]methyl]-2-oxopyrrolidin-3-yl]acetate;hydrochloride
CID 22856607
4-(3-methoxypyrrolidin-1-yl)benzenecarboximidamide
CID 103534085
methyl 2-[1-[4-[4-[(E)-N'-prop-2-enoxycarbonylcarbamimidoyl]phenyl]piperazine-1-carbonyl]piperidin-4-yl]acetate
CID 19391640
ethyl 2-[1-(4-aminophenyl)piperidin-4-yl]acetate
CID 1472673

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate?
The IUPAC name of methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate (CID 19391523) is methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate.
What is the SMILES notation for methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate?
The canonical SMILES for methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate is [H]/N=C(\N)c1ccc(N2CCC(CN3CCC(CC(=O)OC)CC3)CC2)cc1.
What is the InChIKey of methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate?
The InChIKey is WTWAUWKUGWAVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2/c1-27-20(26)14-16-6-10-24(11-7-16)15-17-8-12-25(13-9-17)19-4-2-18(3-5-19)21(22)23/h2-5,16-17H,6-15H2,1H3,(H3,22,23).
What are the key properties of methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate?
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate has a molecular weight of 372.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate is sourced from PubChem (CID 19391523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).