tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

C23H37N5O3 — CID 111978652

IUPACtert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H37N5O3/c1-23(2,3)31-22(30)26-13-12-25-21(24-4)27-17-20(29)28-14-10-19(11-15-28)16-18-8-6-5-7-9-18/h5-9,19H,10-17H2,1-4H3,(H,26,30)(H2,24,25,27)
InChIKeyXIWIOUFCUGLSLE-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.16
Rot. Bonds7

About tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate

tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (PubChem CID 111978652) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
PubChem CID111978652
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Nametert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate
SMILESC/N=C(\NCCNC(=O)OC(C)(C)C)NCC(=O)N1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C23H37N5O3/c1-23(2,3)31-22(30)26-13-12-25-21(24-4)27-17-20(29)28-14-10-19(11-15-28)16-18-8-6-5-7-9-18/h5-9,19H,10-17H2,1-4H3,(H,26,30)(H2,24,25,27)
InChIKeyXIWIOUFCUGLSLE-UHFFFAOYSA-N
XLogP2.16
TPSA95.06 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111749873
1-benzyl-3-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methylguanidine
CID 111749720
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine;hydroiodide
CID 111977577
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111749969
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(2-methylpropyl)guanidine;hydroiodide
CID 111749827
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-[2-(furan-2-yl)ethyl]-2-methylguanidine
CID 111749975
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111749859
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111749796
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylethyl)guanidine;hydroiodide
CID 111977262
1-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-2-methyl-3-(1-phenylpiperidin-4-yl)guanidine;hydroiodide
CID 111978135
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792
tert-butyl N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111136274

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate (CID 111978652) is tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is C/N=C(\NCCNC(=O)OC(C)(C)C)NCC(=O)N1CCC(Cc2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
The InChIKey is XIWIOUFCUGLSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-23(2,3)31-22(30)26-13-12-25-21(24-4)27-17-20(29)28-14-10-19(11-15-28)16-18-8-6-5-7-9-18/h5-9,19H,10-17H2,1-4H3,(H,26,30)(H2,24,25,27).
What are the key properties of tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate has a molecular weight of 431.58 g/mol, XLogP of 2.16, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[N-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate is sourced from PubChem (CID 111978652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).