tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate

C20H32ClN3O3 — CID 168638386

IUPACtert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc(NCC(O)CCl)cc2)C1
InChIInChI=1S/C20H32ClN3O3/c1-20(2,3)27-19(26)24-10-4-5-15(14-24)12-22-16-6-8-17(9-7-16)23-13-18(25)11-21/h6-9,15,18,22-23,25H,4-5,10-14H2,1-3H3
InChIKeyPNSGUFZDEKDNPH-UHFFFAOYSA-N
MW397.95 g/mol
LogP3.76
Rot. Bonds7

About tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate

tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate (PubChem CID 168638386) has the molecular formula C20H32ClN3O3 and a molecular weight of 397.95 g/mol. Its IUPAC name is tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
PubChem CID168638386
Molecular FormulaC20H32ClN3O3
Molecular Weight397.95 g/mol
Exact Mass397.21
IUPAC Nametert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(CNc2ccc(NCC(O)CCl)cc2)C1
InChIInChI=1S/C20H32ClN3O3/c1-20(2,3)27-19(26)24-10-4-5-15(14-24)12-22-16-6-8-17(9-7-16)23-13-18(25)11-21/h6-9,15,18,22-23,25H,4-5,10-14H2,1-3H3
InChIKeyPNSGUFZDEKDNPH-UHFFFAOYSA-N
XLogP3.76
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.95
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(4-carbamoylanilino)methyl]piperidine-1-carboxylate
CID 126811170
tert-butyl 3-[(3-chloro-4-methylanilino)methyl]piperidine-1-carboxylate
CID 103759145
tert-butyl 3-[(4-chloro-3-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103759201
tert-butyl 3-[[4-(1,2,2-tricyanoethenylamino)anilino]methyl]piperidine-1-carboxylate
CID 168608227
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-(2,3-dihydroxypropylamino)phenyl]piperidine-1-carboxylate
CID 168597426
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
tert-butyl 3-[(3-bromoanilino)methyl]piperidine-1-carboxylate
CID 57355377
tert-butyl 3-[(3-chloro-5-fluoroanilino)methyl]piperidine-1-carboxylate
CID 107364244
tert-butyl (3R)-3-[(2-fluoroanilino)methyl]piperidine-1-carboxylate
CID 97056732
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate (CID 168638386) is tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(CNc2ccc(NCC(O)CCl)cc2)C1.
What is the InChIKey of tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate?
The InChIKey is PNSGUFZDEKDNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN3O3/c1-20(2,3)27-19(26)24-10-4-5-15(14-24)12-22-16-6-8-17(9-7-16)23-13-18(25)11-21/h6-9,15,18,22-23,25H,4-5,10-14H2,1-3H3.
What are the key properties of tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate?
tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate has a molecular weight of 397.95 g/mol, XLogP of 3.76, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[(3-chloro-2-hydroxypropyl)amino]anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 168638386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).