tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile

C29H42N4O4 — CID 145286318

IUPACtert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile
SMILESCC(C)(C)OC(N)=O.CC(C)CC(C)COc1ccc(-c2ccnc(NC3CCOCC3)c2)cc1C#N
InChIInChI=1S/C24H31N3O2.C5H11NO2/c1-17(2)12-18(3)16-29-23-5-4-19(13-21(23)15-25)20-6-9-26-24(14-20)27-22-7-10-28-11-8-22;1-5(2,3)8-4(6)7/h4-6,9,13-14,17-18,22H,7-8,10-12,16H2,1-3H3,(H,26,27);1-3H3,(H2,6,7)
InChIKeyJDCPURPNCPDKCR-UHFFFAOYSA-N
MW510.68 g/mol
LogP6.15
Rot. Bonds8

About tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile

tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile (PubChem CID 145286318) has the molecular formula C29H42N4O4 and a molecular weight of 510.68 g/mol. Its IUPAC name is tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile.

Molecular Properties

Compound Nametert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile
PubChem CID145286318
Molecular FormulaC29H42N4O4
Molecular Weight510.68 g/mol
Exact Mass510.32
IUPAC Nametert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile
SMILESCC(C)(C)OC(N)=O.CC(C)CC(C)COc1ccc(-c2ccnc(NC3CCOCC3)c2)cc1C#N
InChIInChI=1S/C24H31N3O2.C5H11NO2/c1-17(2)12-18(3)16-29-23-5-4-19(13-21(23)15-25)20-6-9-26-24(14-20)27-22-7-10-28-11-8-22;1-5(2,3)8-4(6)7/h4-6,9,13-14,17-18,22H,7-8,10-12,16H2,1-3H3,(H,26,27);1-3H3,(H2,6,7)
InChIKeyJDCPURPNCPDKCR-UHFFFAOYSA-N
XLogP6.15
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.68
LogP ≤ 56.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile with MolForge

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Related Compounds

2-(4-hydrazinyl-2-methylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 146260374
4-[[4-[3-cyano-4-[(2S)-2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylic acid
CID 175161139
tert-butyl 4-[[4-[3-cyano-4-[2,4-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentoxy]phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137459500
tert-butyl 4-[[4-[4-[(2R)-2,4-dimethylpentoxy]-3-(trifluoromethyl)phenyl]-2-pyridinyl]amino]piperidine-1-carboxylate
CID 137472260
2-(2-amino-2,4-dimethylpentoxy)-5-[2-(piperidin-4-ylamino)-4-pyridinyl]benzonitrile
CID 135284472
tert-butyl N-[(2S)-1-[2-cyano-4-[2-(4-piperidin-4-ylanilino)-4-pyridinyl]phenoxy]-4-methylpentan-2-yl]carbamate
CID 178093912
N-[4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-cyanophenyl]-2-pyridinyl]propanamide
CID 152925171
trans-(1R,2R)-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]-2-(difluoromethyl)cyclopropane-1-carboxamide
CID 129244208
4-[4-[(2S)-2-amino-2,4-dimethylpentoxy]-3-methylphenyl]-N-(oxolan-3-yl)pyridin-2-amine
CID 137459508
tert-butyl carbamate;2-[2-(difluoromethyl)-4-pyridinyl]-5-(2,4-dimethylpentoxy)-4-methylpyridine
CID 144940027
cis-(1R,2R)-2-cyano-N-[4-[3-cyano-4-(oxan-4-yloxy)phenyl]-2-pyridinyl]cyclopropane-1-carboxamide
CID 129256376
tert-butyl N-[(2S)-1-[2-cyano-4-(6-methylpyridazin-4-yl)phenoxy]-4-methylpentan-2-yl]carbamate
CID 118429632

Frequently Asked Questions

What is the IUPAC name of tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile?
The IUPAC name of tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile (CID 145286318) is tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile.
What is the SMILES notation for tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile?
The canonical SMILES for tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile is CC(C)(C)OC(N)=O.CC(C)CC(C)COc1ccc(-c2ccnc(NC3CCOCC3)c2)cc1C#N.
What is the InChIKey of tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile?
The InChIKey is JDCPURPNCPDKCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O2.C5H11NO2/c1-17(2)12-18(3)16-29-23-5-4-19(13-21(23)15-25)20-6-9-26-24(14-20)27-22-7-10-28-11-8-22;1-5(2,3)8-4(6)7/h4-6,9,13-14,17-18,22H,7-8,10-12,16H2,1-3H3,(H,26,27);1-3H3,(H2,6,7).
What are the key properties of tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile?
tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile has a molecular weight of 510.68 g/mol, XLogP of 6.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl carbamate;2-(2,4-dimethylpentoxy)-5-[2-(oxan-4-ylamino)-4-pyridinyl]benzonitrile is sourced from PubChem (CID 145286318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).