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

C25H31N3O3 — CID 18628712

IUPACtert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C25H31N3O3/c1-17(2)15-22(23(29)27-14-13-26)20-8-6-7-19(16-20)18-9-11-21(12-10-18)28-24(30)31-25(3,4)5/h6-12,16-17,22H,14-15H2,1-5H3,(H,27,29)(H,28,30)
InChIKeySZWFNMJMEOKSRY-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.47
Rot. Bonds7

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

tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate (PubChem CID 18628712) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
PubChem CID18628712
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nametert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate
SMILESCC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(NC(=O)OC(C)(C)C)cc2)c1
InChIInChI=1S/C25H31N3O3/c1-17(2)15-22(23(29)27-14-13-26)20-8-6-7-19(16-20)18-9-11-21(12-10-18)28-24(30)31-25(3,4)5/h6-12,16-17,22H,14-15H2,1-5H3,(H,27,29)(H,28,30)
InChIKeySZWFNMJMEOKSRY-UHFFFAOYSA-N
XLogP5.47
TPSA91.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.54
LogP ≤ 55.47
H-Bond Donors ≤ 52
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]-N-methylcarbamate
CID 87717486
2-[3-(4-aminophenyl)phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 18628689
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
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]carbamate?
The IUPAC name of tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate (CID 18628712) is tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate is CC(C)CC(C(=O)NCC#N)c1cccc(-c2ccc(NC(=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]carbamate?
The InChIKey is SZWFNMJMEOKSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-17(2)15-22(23(29)27-14-13-26)20-8-6-7-19(16-20)18-9-11-21(12-10-18)28-24(30)31-25(3,4)5/h6-12,16-17,22H,14-15H2,1-5H3,(H,27,29)(H,28,30).
What are the key properties of tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate?
tert-butyl N-[4-[3-[1-(cyanomethylamino)-4-methyl-1-oxopentan-2-yl]phenyl]phenyl]carbamate has a molecular weight of 421.54 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 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]carbamate is sourced from PubChem (CID 18628712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).