tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

C23H37N5O3 — CID 111873615

IUPACtert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37N5O3/c1-23(2,3)31-22(30)28-13-11-18(12-14-28)16-26-21(24-4)25-15-17-7-9-19(10-8-17)20(29)27(5)6/h7-10,18H,11-16H2,1-6H3,(H2,24,25,26)
InChIKeyMBYYLDNIOPRWSB-UHFFFAOYSA-N
MW431.58 g/mol
LogP2.70
Rot. Bonds5

About tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (PubChem CID 111873615) has the molecular formula C23H37N5O3 and a molecular weight of 431.58 g/mol. Its IUPAC name is tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
PubChem CID111873615
Molecular FormulaC23H37N5O3
Molecular Weight431.58 g/mol
Exact Mass431.29
IUPAC Nametert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
SMILESC/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H37N5O3/c1-23(2,3)31-22(30)28-13-11-18(12-14-28)16-26-21(24-4)25-15-17-7-9-19(10-8-17)20(29)27(5)6/h7-10,18H,11-16H2,1-6H3,(H2,24,25,26)
InChIKeyMBYYLDNIOPRWSB-UHFFFAOYSA-N
XLogP2.70
TPSA86.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.58
LogP ≤ 52.70
H-Bond Donors ≤ 52
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

tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]azetidine-1-carboxylate
CID 109465666
tert-butyl 4-[[[N-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111670656
tert-butyl 4-[[[N'-methyl-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111414196
N,N-dimethyl-4-[[[N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111875265
tert-butyl 4-[[[N'-methyl-N-[(2-methylphenyl)methyl]carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111360873
4-[[[N-[(1-ethylpiperidin-3-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylbenzamide;hydroiodide
CID 111874352
tert-butyl 4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111215963
tert-butyl N-cyclopropyl-N-[2-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111875258
tert-butyl 4-[[[N-(furan-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110934744
tert-butyl N-[3-[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]propyl]carbamate
CID 111873887
tert-butyl 4-[[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111198792

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate (CID 111873615) is tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is C/N=C(/NCc1ccc(C(=O)N(C)C)cc1)NCC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
The InChIKey is MBYYLDNIOPRWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N5O3/c1-23(2,3)31-22(30)28-13-11-18(12-14-28)16-26-21(24-4)25-15-17-7-9-19(10-8-17)20(29)27(5)6/h7-10,18H,11-16H2,1-6H3,(H2,24,25,26).
What are the key properties of tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate has a molecular weight of 431.58 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 111873615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).