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

C18H28N4O2 — CID 144572137

IUPACtert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
SMILESC/N=C(\N)Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)22-11-9-14(10-12-22)13-5-7-15(8-6-13)21-16(19)20-4/h5-8,14H,9-12H2,1-4H3,(H3,19,20,21)
InChIKeyKQGZQPMOEUSTOX-UHFFFAOYSA-N
MW332.45 g/mol
LogP3.16
Rot. Bonds2

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

tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate (PubChem CID 144572137) has the molecular formula C18H28N4O2 and a molecular weight of 332.45 g/mol. Its IUPAC name is tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
PubChem CID144572137
Molecular FormulaC18H28N4O2
Molecular Weight332.45 g/mol
Exact Mass332.22
IUPAC Nametert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate
SMILESC/N=C(\N)Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1
InChIInChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)22-11-9-14(10-12-22)13-5-7-15(8-6-13)21-16(19)20-4/h5-8,14H,9-12H2,1-4H3,(H3,19,20,21)
InChIKeyKQGZQPMOEUSTOX-UHFFFAOYSA-N
XLogP3.16
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-carbamothioylphenyl)piperidine-1-carboxylate
CID 172570363
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CID 58315636
tert-butyl 4-[4-(1,3-oxazol-5-ylmethoxycarbonylamino)phenyl]piperidine-1-carboxylate
CID 171824216
tert-butyl 4-[4-[[1-(6-fluoropyridazin-3-yl)azetidine-3-carbonyl]amino]phenyl]piperidine-1-carboxylate
CID 86702082
tert-butyl 4-[[[amino-(4-ethylanilino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 111063013
tert-butyl 4-[4-[(3-ethoxyphenyl)carbamoylamino]phenyl]piperidine-1-carboxylate
CID 69452252
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[4-(2-oxopropyl)phenyl]piperidine-1-carboxylate
CID 89449291
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
tert-butyl (3R)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 175718295
tert-butyl (3S)-3-[4-(phenoxycarbonylamino)phenyl]pyrrolidine-1-carboxylate
CID 67238679

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate (CID 144572137) is tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate is C/N=C(\N)Nc1ccc(C2CCN(C(=O)OC(C)(C)C)CC2)cc1.
What is the InChIKey of tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate?
The InChIKey is KQGZQPMOEUSTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O2/c1-18(2,3)24-17(23)22-11-9-14(10-12-22)13-5-7-15(8-6-13)21-16(19)20-4/h5-8,14H,9-12H2,1-4H3,(H3,19,20,21).
What are the key properties of tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(N'-methylcarbamimidoyl)amino]phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 144572137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).