tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate

C23H36N4O4 — CID 169317854

IUPACtert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCNC(=O)NCc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)27-14-11-17(12-15-27)6-4-5-13-25-21(29)26-16-18-7-9-19(10-8-18)20(24)28/h7-10,17H,4-6,11-16H2,1-3H3,(H2,24,28)(H2,25,26,29)
InChIKeyLGKUEZPRVYVPOR-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.40
Rot. Bonds8

About tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate

tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate (PubChem CID 169317854) has the molecular formula C23H36N4O4 and a molecular weight of 432.57 g/mol. Its IUPAC name is tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate
PubChem CID169317854
Molecular FormulaC23H36N4O4
Molecular Weight432.57 g/mol
Exact Mass432.27
IUPAC Nametert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CCCCNC(=O)NCc2ccc(C(N)=O)cc2)CC1
InChIInChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)27-14-11-17(12-15-27)6-4-5-13-25-21(29)26-16-18-7-9-19(10-8-18)20(24)28/h7-10,17H,4-6,11-16H2,1-3H3,(H2,24,28)(H2,25,26,29)
InChIKeyLGKUEZPRVYVPOR-UHFFFAOYSA-N
XLogP3.40
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[2-[4-(dodecylcarbamoyl)phenyl]ethyl]piperidine-1-carboxylate
CID 173155736
tert-butyl 4-[(4-methylphenyl)methylcarbamoylamino]piperidine-1-carboxylate
CID 108899188
tert-butyl 4-[4-(phenylmethoxyamino)butyl]piperidine-1-carboxylate
CID 2784683
tert-butyl 4-[[[N-[[4-(dimethylcarbamoyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111873615
tert-butyl N-[3-[(4-carbamoylphenyl)methylamino]-3-oxopropyl]carbamate
CID 46564397
1-[(4-chlorophenyl)methyl]-3-[4-[1-(1-methyl-5-oxopyrrolidine-3-carbonyl)piperidin-4-yl]butyl]urea
CID 166834749
tert-butyl 4-[3-(4-methylsulfanylphenyl)propyl]piperidine-1-carboxylate
CID 143388255
tert-butyl 4-[[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]piperidine-1-carboxylate
CID 111131754
tert-butyl 4-[2-(4-cyclopropylphenyl)ethyl]piperidine-1-carboxylate
CID 134385902
tert-butyl 4-[2-(4-methylphenyl)ethyl]piperidine-1-carboxylate
CID 65142715
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl (3S)-3-[[(4-fluorophenyl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97057086

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate (CID 169317854) is tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CCCCNC(=O)NCc2ccc(C(N)=O)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate?
The InChIKey is LGKUEZPRVYVPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O4/c1-23(2,3)31-22(30)27-14-11-17(12-15-27)6-4-5-13-25-21(29)26-16-18-7-9-19(10-8-18)20(24)28/h7-10,17H,4-6,11-16H2,1-3H3,(H2,24,28)(H2,25,26,29).
What are the key properties of tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate?
tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate has a molecular weight of 432.57 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(4-carbamoylphenyl)methylcarbamoylamino]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 169317854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).