tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate

C26H33N3O3 — CID 87717486

IUPACtert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N(C)C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C26H33N3O3/c1-18(2)16-23(24(30)28-15-14-27)21-9-7-8-20(17-21)19-10-12-22(13-11-19)29(6)25(31)32-26(3,4)5/h7-13,17-18,23H,15-16H2,1-6H3,(H,28,30)
InChIKeyDKSXUTWBJPNLJS-UHFFFAOYSA-N
MW435.57 g/mol
LogP5.49
Rot. Bonds7

About tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate

tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate (PubChem CID 87717486) has the molecular formula C26H33N3O3 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
PubChem CID87717486
Molecular FormulaC26H33N3O3
Molecular Weight435.57 g/mol
Exact Mass435.25
IUPAC Nametert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N(C)C(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C26H33N3O3/c1-18(2)16-23(24(30)28-15-14-27)21-9-7-8-20(17-21)19-10-12-22(13-11-19)29(6)25(31)32-26(3,4)5/h7-13,17-18,23H,15-16H2,1-6H3,(H,28,30)
InChIKeyDKSXUTWBJPNLJS-UHFFFAOYSA-N
XLogP5.49
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
CID 18628712
tert-butyl N-[5-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 18628847
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
N-(cyanomethyl)-4-methyl-2-[3-(4-methylsulfonylphenyl)phenyl]pentanamide
CID 18628717
2-[3-[3,5-bis(trifluoromethyl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628809
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
tert-butyl 3-[3-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenoxy]pyrrole-1-carboxylate
CID 10228073
tert-butyl 4-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]piperazine-1-carboxylate;molecular hydrogen;prop-1-ene;vanadium
CID 142075496
N-(cyanomethyl)-2-[3-(1H-indol-5-yl)phenyl]-4-methylpentanamide
CID 10154619
N-(cyanomethyl)-4-methyl-2-phenylpentanamide
CID 173145638
N-(cyanomethyl)-4-methyl-2-[3-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]phenyl]pentanamide
CID 10227006
4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]benzoic acid;N,1-dimethylpyrrolidin-3-amine
CID 172682550

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate (CID 87717486) is tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(N(C)C(=O)OC(C)(C)C)cc2)c1.
What is the InChIKey of tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate?
The InChIKey is DKSXUTWBJPNLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O3/c1-18(2)16-23(24(30)28-15-14-27)21-9-7-8-20(17-21)19-10-12-22(13-11-19)29(6)25(31)32-26(3,4)5/h7-13,17-18,23H,15-16H2,1-6H3,(H,28,30).
What are the key properties of tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate?
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate has a molecular weight of 435.57 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 87717486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).