tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate

C20H29N3O3 — CID 58996527

IUPACtert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate
SMILES[C-]#[N+]c1ccc(OCCCN(C(=O)OC(C)(C)C)C2CCNCC2)cc1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(24)23(17-10-12-22-13-11-17)14-5-15-25-18-8-6-16(21-4)7-9-18/h6-9,17,22H,5,10-15H2,1-3H3
InChIKeyXOAJNRYDIZJOSU-UHFFFAOYSA-N
MW359.47 g/mol
LogP4.00
Rot. Bonds6

About tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate

tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate (PubChem CID 58996527) has the molecular formula C20H29N3O3 and a molecular weight of 359.47 g/mol. Its IUPAC name is tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate
PubChem CID58996527
Molecular FormulaC20H29N3O3
Molecular Weight359.47 g/mol
Exact Mass359.22
IUPAC Nametert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate
SMILES[C-]#[N+]c1ccc(OCCCN(C(=O)OC(C)(C)C)C2CCNCC2)cc1
InChIInChI=1S/C20H29N3O3/c1-20(2,3)26-19(24)23(17-10-12-22-13-11-17)14-5-15-25-18-8-6-16(21-4)7-9-18/h6-9,17,22H,5,10-15H2,1-3H3
InChIKeyXOAJNRYDIZJOSU-UHFFFAOYSA-N
XLogP4.00
TPSA55.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-benzylpiperidin-4-yl)-N-[3-(4-isocyanophenoxy)propyl]carbamate
CID 58996395
tert-butyl N-[3-(4-fluorophenyl)propyl]-N-piperidin-4-ylcarbamate
CID 156539010
tert-butyl N-[3-(4-cyanophenoxy)propyl]-N-[1-[(4-cyanophenyl)methyl]piperidin-4-yl]carbamate
CID 67131639
tert-butyl N-(1-acetylpiperidin-4-yl)-N-(3-phenylpropyl)carbamate;tert-butyl N-(3-phenylpropyl)-N-piperidin-4-ylcarbamate
CID 159612992
tert-butyl N-(3-fluoropropyl)-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 58365097
N-piperidin-4-yl-2-(4-propoxyphenoxy)-N-propylacetamide;hydrochloride
CID 119823177
tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-piperidin-4-ylcarbamate
CID 90457113
tert-butyl 4-(4-bromobutyl)piperidine-1-carboxylate;tert-butyl 4-[4-[4-[3-(4-isocyanophenoxy)propyl]piperazin-1-yl]butyl]piperidine-1-carboxylate;1-[3-(4-isocyanophenoxy)propyl]piperazine
CID 158679494
tert-butyl N-cyclopropyl-N-[3-(piperidin-4-ylmethylamino)propyl]carbamate
CID 107242902
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181
tert-butyl N-(2-fluoroethyl)-N-[(3R)-pyrrolidin-3-yl]carbamate
CID 87304052
4-pentoxy-N-piperidin-4-yl-N-propylbenzamide
CID 119825577

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate?
The IUPAC name of tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate (CID 58996527) is tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate.
What is the SMILES notation for tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate?
The canonical SMILES for tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate is [C-]#[N+]c1ccc(OCCCN(C(=O)OC(C)(C)C)C2CCNCC2)cc1.
What is the InChIKey of tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate?
The InChIKey is XOAJNRYDIZJOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O3/c1-20(2,3)26-19(24)23(17-10-12-22-13-11-17)14-5-15-25-18-8-6-16(21-4)7-9-18/h6-9,17,22H,5,10-15H2,1-3H3.
What are the key properties of tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate?
tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate has a molecular weight of 359.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(4-isocyanophenoxy)propyl]-N-piperidin-4-ylcarbamate is sourced from PubChem (CID 58996527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).