tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate

C25H34N4O3 — CID 86971786

IUPACtert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)CN(Cc2cccnc2)c2ccccc2)CC1
InChIInChI=1S/C25H34N4O3/c1-25(2,3)32-24(31)27-17-20-11-14-28(15-12-20)23(30)19-29(22-9-5-4-6-10-22)18-21-8-7-13-26-16-21/h4-10,13,16,20H,11-12,14-15,17-19H2,1-3H3,(H,27,31)
InChIKeyCHKWTQOKBQLKMY-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.85
Rot. Bonds7

About tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate (PubChem CID 86971786) has the molecular formula C25H34N4O3 and a molecular weight of 438.57 g/mol. Its IUPAC name is tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate
PubChem CID86971786
Molecular FormulaC25H34N4O3
Molecular Weight438.57 g/mol
Exact Mass438.26
IUPAC Nametert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCN(C(=O)CN(Cc2cccnc2)c2ccccc2)CC1
InChIInChI=1S/C25H34N4O3/c1-25(2,3)32-24(31)27-17-20-11-14-28(15-12-20)23(30)19-29(22-9-5-4-6-10-22)18-21-8-7-13-26-16-21/h4-10,13,16,20H,11-12,14-15,17-19H2,1-3H3,(H,27,31)
InChIKeyCHKWTQOKBQLKMY-UHFFFAOYSA-N
XLogP3.85
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

1-(3-methylpyrrolidin-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 86971794
1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]pyrrolidine-3-carboxylic acid
CID 119354787
N-(1-ethylpyrazol-4-yl)-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-4-carboxamide
CID 86972569
1-(1,4-diazepan-1-yl)-2-[N-(pyridin-3-ylmethyl)anilino]ethanone
CID 119418185
tert-butyl N-[[1-(4-oxo-4-phenylbutanoyl)piperidin-4-yl]methyl]carbamate
CID 47089866
(2R,3R)-2-methyl-1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidine-3-carboxylic acid
CID 122116407
tert-butyl N-[2-oxo-2-[[1-(3-phenylpropanoyl)piperidin-4-yl]methylamino]ethyl]carbamate
CID 108916489
tert-butyl N-[2-oxo-2-[4-(pyridin-3-ylamino)piperidin-1-yl]ethyl]-N-phenylcarbamate
CID 22499476
tert-butyl N-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]carbamate
CID 71632480
tert-butyl (3R)-3-[methyl(pyridin-3-ylmethyl)amino]pyrrolidine-1-carboxylate
CID 71647429
1-[2-(aminomethyl)piperidin-1-yl]-2-[N-(pyridin-3-ylmethyl)anilino]ethanone;dihydrochloride
CID 119469325
2-[N-(pyridin-3-ylmethyl)anilino]-N-(2-pyrrolidin-3-ylethyl)acetamide
CID 119537580

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate (CID 86971786) is tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate is CC(C)(C)OC(=O)NCC1CCN(C(=O)CN(Cc2cccnc2)c2ccccc2)CC1.
What is the InChIKey of tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate?
The InChIKey is CHKWTQOKBQLKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N4O3/c1-25(2,3)32-24(31)27-17-20-11-14-28(15-12-20)23(30)19-29(22-9-5-4-6-10-22)18-21-8-7-13-26-16-21/h4-10,13,16,20H,11-12,14-15,17-19H2,1-3H3,(H,27,31).
What are the key properties of tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 438.57 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[2-[N-(pyridin-3-ylmethyl)anilino]acetyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 86971786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).