tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate

C20H30N2O3 — CID 171103264

IUPACtert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate
SMILESC/C=C/c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1OC
InChIInChI=1S/C20H30N2O3/c1-6-7-15-14-17(8-9-18(15)24-5)21-16-10-12-22(13-11-16)19(23)25-20(2,3)4/h6-9,14,16,21H,10-13H2,1-5H3/b7-6+
InChIKeyCWELPWFVZCFKJN-VOTSOKGWSA-N
MW346.47 g/mol
LogP4.54
Rot. Bonds4

About tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate

tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate (PubChem CID 171103264) has the molecular formula C20H30N2O3 and a molecular weight of 346.47 g/mol. Its IUPAC name is tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate
PubChem CID171103264
Molecular FormulaC20H30N2O3
Molecular Weight346.47 g/mol
Exact Mass346.23
IUPAC Nametert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate
SMILESC/C=C/c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1OC
InChIInChI=1S/C20H30N2O3/c1-6-7-15-14-17(8-9-18(15)24-5)21-16-10-12-22(13-11-16)19(23)25-20(2,3)4/h6-9,14,16,21H,10-13H2,1-5H3/b7-6+
InChIKeyCWELPWFVZCFKJN-VOTSOKGWSA-N
XLogP4.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 4-(3-methoxyanilino)piperidine-1-carboxylate
CID 22557965
tert-butyl 4-[(2-methyl-3H-benzimidazol-5-yl)amino]piperidine-1-carboxylate
CID 113223911
tert-butyl 4-(3H-benzimidazol-5-ylamino)piperidine-1-carboxylate
CID 22100837
tert-butyl 4-(3-methoxyanilino)azepane-1-carboxylate
CID 103980589
tert-butyl 4-[4-amino-3-(trifluoromethyl)anilino]piperidine-1-carboxylate
CID 89025289
dimethyl (E)-2-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]anilino]but-2-enedioate
CID 168568701
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl 4-(4-chloro-3-fluoroanilino)azepane-1-carboxylate
CID 103981287
tert-butyl 4-(3-bromo-4-fluoroanilino)azepane-1-carboxylate
CID 104775969

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate (CID 171103264) is tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate is C/C=C/c1cc(NC2CCN(C(=O)OC(C)(C)C)CC2)ccc1OC.
What is the InChIKey of tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate?
The InChIKey is CWELPWFVZCFKJN-VOTSOKGWSA-N. The full InChI is InChI=1S/C20H30N2O3/c1-6-7-15-14-17(8-9-18(15)24-5)21-16-10-12-22(13-11-16)19(23)25-20(2,3)4/h6-9,14,16,21H,10-13H2,1-5H3/b7-6+.
What are the key properties of tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate?
tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate has a molecular weight of 346.47 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-methoxy-3-[(E)-prop-1-enyl]anilino]piperidine-1-carboxylate is sourced from PubChem (CID 171103264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).