benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate

C26H29N3O3 — CID 156502523

IUPACbenzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate
SMILESCCOc1ncccc1-c1ccc(C2(NC(=O)OCc3ccccc3)CCNCC2)cc1
InChIInChI=1S/C26H29N3O3/c1-2-31-24-23(9-6-16-28-24)21-10-12-22(13-11-21)26(14-17-27-18-15-26)29-25(30)32-19-20-7-4-3-5-8-20/h3-13,16,27H,2,14-15,17-19H2,1H3,(H,29,30)
InChIKeyKYDCKIAZOUAVLQ-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.65
Rot. Bonds7

About benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate

benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate (PubChem CID 156502523) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate
PubChem CID156502523
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namebenzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate
SMILESCCOc1ncccc1-c1ccc(C2(NC(=O)OCc3ccccc3)CCNCC2)cc1
InChIInChI=1S/C26H29N3O3/c1-2-31-24-23(9-6-16-28-24)21-10-12-22(13-11-21)26(14-17-27-18-15-26)29-25(30)32-19-20-7-4-3-5-8-20/h3-13,16,27H,2,14-15,17-19H2,1H3,(H,29,30)
InChIKeyKYDCKIAZOUAVLQ-UHFFFAOYSA-N
XLogP4.65
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate?
The IUPAC name of benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate (CID 156502523) is benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate?
The canonical SMILES for benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate is CCOc1ncccc1-c1ccc(C2(NC(=O)OCc3ccccc3)CCNCC2)cc1.
What is the InChIKey of benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate?
The InChIKey is KYDCKIAZOUAVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-2-31-24-23(9-6-16-28-24)21-10-12-22(13-11-21)26(14-17-27-18-15-26)29-25(30)32-19-20-7-4-3-5-8-20/h3-13,16,27H,2,14-15,17-19H2,1H3,(H,29,30).
What are the key properties of benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate?
benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-(2-ethoxy-3-pyridinyl)phenyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 156502523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).