tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde

C19H30N4O3 — CID 87647790

IUPACtert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde
SMILESCC(C)(C)OC(=O)NC1CCNCC1.O=Cc1ncc2c(n1)CCCC2
InChIInChI=1S/C10H20N2O2.C9H10N2O/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;12-6-9-10-5-7-3-1-2-4-8(7)11-9/h8,11H,4-7H2,1-3H3,(H,12,13);5-6H,1-4H2
InChIKeyUKJDUUQIQRYOGE-UHFFFAOYSA-N
MW362.47 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde

tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde (PubChem CID 87647790) has the molecular formula C19H30N4O3 and a molecular weight of 362.47 g/mol. Its IUPAC name is tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde.

Molecular Properties

Compound Nametert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde
PubChem CID87647790
Molecular FormulaC19H30N4O3
Molecular Weight362.47 g/mol
Exact Mass362.23
IUPAC Nametert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde
SMILESCC(C)(C)OC(=O)NC1CCNCC1.O=Cc1ncc2c(n1)CCCC2
InChIInChI=1S/C10H20N2O2.C9H10N2O/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;12-6-9-10-5-7-3-1-2-4-8(7)11-9/h8,11H,4-7H2,1-3H3,(H,12,13);5-6H,1-4H2
InChIKeyUKJDUUQIQRYOGE-UHFFFAOYSA-N
XLogP2.43
TPSA93.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009
tert-butyl N-piperidin-4-ylcarbamate;pyridin-2-amine
CID 174858928
tert-butyl N-[2-(5,6,7,8,9,10-hexahydrocycloocta[d]pyrimidin-2-ylamino)ethyl]carbamate
CID 103278697
tert-butyl N-[(3S)-azepan-3-yl]carbamate;tert-butyl N-[(3R)-azepan-3-yl]carbamate;tert-butyl N-[(4S)-azepan-4-yl]carbamate;tert-butyl N-[(4R)-azepan-4-yl]carbamate;tert-butyl N-[(3S)-piperidin-3-yl]carbamate;tert-butyl N-[(3R)-piperidin-3-yl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[(3S)-pyrrolidin-3-yl]carbamate;tert-butyl N-[(3R)-pyrrolidin-3-yl]carbamate;3-methylazetidine
CID 157216314
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl N-[(3S)-azepan-3-yl]carbamate;oxalic acid
CID 154705936
tert-butyl N-[(3S)-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 124909009
tert-butyl N-(4-methylidenecycloheptyl)carbamate
CID 167064848
tert-butyl N-[2-(azepan-4-ylamino)cycloheptyl]carbamate
CID 107244081
tert-butyl N-(4,5,6,7-tetrahydro-1H-indazol-6-yl)carbamate
CID 68757924
tert-butyl N-(3-amino-5,6,7,8-tetrahydroquinolin-7-yl)carbamate
CID 86643888
tert-butyl N-(2-methoxy-5,6,7,8-tetrahydroquinolin-6-yl)carbamate
CID 46941969

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde?
The IUPAC name of tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde (CID 87647790) is tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde.
What is the SMILES notation for tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde?
The canonical SMILES for tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde is CC(C)(C)OC(=O)NC1CCNCC1.O=Cc1ncc2c(n1)CCCC2.
What is the InChIKey of tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde?
The InChIKey is UKJDUUQIQRYOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O2.C9H10N2O/c1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;12-6-9-10-5-7-3-1-2-4-8(7)11-9/h8,11H,4-7H2,1-3H3,(H,12,13);5-6H,1-4H2.
What are the key properties of tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde?
tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde has a molecular weight of 362.47 g/mol, XLogP of 2.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-piperidin-4-ylcarbamate;5,6,7,8-tetrahydroquinazoline-2-carbaldehyde is sourced from PubChem (CID 87647790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).