tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane

C21H34N4O3 — CID 171506768

IUPACtert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(O)(CNc2ncc3c(n2)CCC=C3)CC1
InChIInChI=1S/C19H28N4O3.C2H6/c1-18(2,3)26-17(24)23-10-8-19(25,9-11-23)13-21-16-20-12-14-6-4-5-7-15(14)22-16;1-2/h4,6,12,25H,5,7-11,13H2,1-3H3,(H,20,21,22);1-2H3
InChIKeySDMVVGVVRRJRMU-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane

tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane (PubChem CID 171506768) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane
PubChem CID171506768
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC Nametert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane
SMILESCC.CC(C)(C)OC(=O)N1CCC(O)(CNc2ncc3c(n2)CCC=C3)CC1
InChIInChI=1S/C19H28N4O3.C2H6/c1-18(2,3)26-17(24)23-10-8-19(25,9-11-23)13-21-16-20-12-14-6-4-5-7-15(14)22-16;1-2/h4,6,12,25H,5,7-11,13H2,1-3H3,(H,20,21,22);1-2H3
InChIKeySDMVVGVVRRJRMU-UHFFFAOYSA-N
XLogP3.64
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-hydroxy-4-[(pyrazin-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 126847305
tert-butyl 4-[[(3-amino-2-methylimidazole-4-carbonyl)amino]methyl]-4-hydroxypiperidine-1-carboxylate
CID 145116232
tert-butyl 4-hydroxy-4-[(3-methoxyanilino)methyl]piperidine-1-carboxylate
CID 126847258
tert-butyl 4-hydroxy-4-(propylaminomethyl)piperidine-1-carboxylate
CID 90021748
tert-butyl 4-hydroxy-4-[(2-methylpropylamino)methyl]piperidine-1-carboxylate
CID 54250356
tert-butyl 4-hydroxy-4-[(5-methoxy-2-pyridinyl)methyl]piperidine-1-carboxylate
CID 162725796
tert-butyl 4-hydroxy-4-(nitrosomethyl)piperidine-1-carboxylate
CID 142979907
tert-butyl 4-hydroxy-4-[(morpholin-4-ylamino)methyl]piperidine-1-carboxylate
CID 126847247
tert-butyl 3-oxospiro[4,5-dihydro-2H-indene-1,4'-piperidine]-1'-carboxylate
CID 22070693
tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 126847200
tert-butyl 4-(2,2-difluoroethyl)-4-hydroxypiperidine-1-carboxylate
CID 170341437
tert-butyl 4-hydroxy-4-[[methyl(2-methylpropyl)amino]methyl]piperidine-1-carboxylate
CID 67650801

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane (CID 171506768) is tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane is CC.CC(C)(C)OC(=O)N1CCC(O)(CNc2ncc3c(n2)CCC=C3)CC1.
What is the InChIKey of tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane?
The InChIKey is SDMVVGVVRRJRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3.C2H6/c1-18(2,3)26-17(24)23-10-8-19(25,9-11-23)13-21-16-20-12-14-6-4-5-7-15(14)22-16;1-2/h4,6,12,25H,5,7-11,13H2,1-3H3,(H,20,21,22);1-2H3.
What are the key properties of tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane?
tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane has a molecular weight of 390.53 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(7,8-dihydroquinazolin-2-ylamino)methyl]-4-hydroxypiperidine-1-carboxylate;ethane is sourced from PubChem (CID 171506768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).