benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate

C26H29N3O3 — CID 10159855

IUPACbenzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)CCNC(=O)c1ncccc1-c1ccccc1CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O3/c1-19(2)14-16-28-25(30)24-23(13-8-15-27-24)22-12-7-6-11-21(22)17-29-26(31)32-18-20-9-4-3-5-10-20/h3-13,15,19H,14,16-18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyLABFGCRULVUXPF-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.95
Rot. Bonds9

About benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate

benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate (PubChem CID 10159855) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate
PubChem CID10159855
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC Namebenzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate
SMILESCC(C)CCNC(=O)c1ncccc1-c1ccccc1CNC(=O)OCc1ccccc1
InChIInChI=1S/C26H29N3O3/c1-19(2)14-16-28-25(30)24-23(13-8-15-27-24)22-12-7-6-11-21(22)17-29-26(31)32-18-20-9-4-3-5-10-20/h3-13,15,19H,14,16-18H2,1-2H3,(H,28,30)(H,29,31)
InChIKeyLABFGCRULVUXPF-UHFFFAOYSA-N
XLogP4.95
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate?
The IUPAC name of benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate (CID 10159855) is benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate?
The canonical SMILES for benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate is CC(C)CCNC(=O)c1ncccc1-c1ccccc1CNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate?
The InChIKey is LABFGCRULVUXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-19(2)14-16-28-25(30)24-23(13-8-15-27-24)22-12-7-6-11-21(22)17-29-26(31)32-18-20-9-4-3-5-10-20/h3-13,15,19H,14,16-18H2,1-2H3,(H,28,30)(H,29,31).
What are the key properties of benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate?
benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate has a molecular weight of 431.54 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[2-(3-methylbutylcarbamoyl)-3-pyridinyl]phenyl]methyl]carbamate is sourced from PubChem (CID 10159855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).