tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate

C18H27N3O3 — CID 126811170

IUPACtert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-10-4-5-13(12-21)11-20-15-8-6-14(7-9-15)16(19)22/h6-9,13,20H,4-5,10-12H2,1-3H3,(H2,19,22)
InChIKeyOXMWWRQHCXDKEH-UHFFFAOYSA-N
MW333.43 g/mol
LogP2.84
Rot. Bonds4

About tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate

tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate (PubChem CID 126811170) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
PubChem CID126811170
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Nametert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc(C(N)=O)cc2)C1
InChIInChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-10-4-5-13(12-21)11-20-15-8-6-14(7-9-15)16(19)22/h6-9,13,20H,4-5,10-12H2,1-3H3,(H2,19,22)
InChIKeyOXMWWRQHCXDKEH-UHFFFAOYSA-N
XLogP2.84
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
CID 168638386
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate
CID 168608227
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-[[(6-methoxy-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759143
tert-butyl 3-[[4-(furan-2-yl)anilino]methyl]piperidine-1-carboxylate
CID 168526338
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-[(2,6-dibromoanilino)methyl]piperidine-1-carboxylate
CID 107597491
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate (CID 126811170) is tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2ccc(C(N)=O)cc2)C1.
What is the InChIKey of tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate?
The InChIKey is OXMWWRQHCXDKEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O3/c1-18(2,3)24-17(23)21-10-4-5-13(12-21)11-20-15-8-6-14(7-9-15)16(19)22/h6-9,13,20H,4-5,10-12H2,1-3H3,(H2,19,22).
What are the key properties of tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 126811170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).