tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate

C19H22Cl2N2O2 — CID 66900731

IUPACtert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(CC=CC#N)cc(Cl)c1Cl)C1CC1
InChIInChI=1S/C19H22Cl2N2O2/c1-19(2,3)25-18(24)23(15-7-8-15)12-14-10-13(6-4-5-9-22)11-16(20)17(14)21/h4-5,10-11,15H,6-8,12H2,1-3H3
InChIKeyMIBKLJSSQMSYHG-UHFFFAOYSA-N
MW381.30 g/mol
LogP5.52
Rot. Bonds5

About tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate

tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate (PubChem CID 66900731) has the molecular formula C19H22Cl2N2O2 and a molecular weight of 381.30 g/mol. Its IUPAC name is tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate
PubChem CID66900731
Molecular FormulaC19H22Cl2N2O2
Molecular Weight381.30 g/mol
Exact Mass380.11
IUPAC Nametert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1cc(CC=CC#N)cc(Cl)c1Cl)C1CC1
InChIInChI=1S/C19H22Cl2N2O2/c1-19(2,3)25-18(24)23(15-7-8-15)12-14-10-13(6-4-5-9-22)11-16(20)17(14)21/h4-5,10-11,15H,6-8,12H2,1-3H3
InChIKeyMIBKLJSSQMSYHG-UHFFFAOYSA-N
XLogP5.52
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.30
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate (CID 66900731) is tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)N(Cc1cc(CC=CC#N)cc(Cl)c1Cl)C1CC1.
What is the InChIKey of tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate?
The InChIKey is MIBKLJSSQMSYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O2/c1-19(2,3)25-18(24)23(15-7-8-15)12-14-10-13(6-4-5-9-22)11-16(20)17(14)21/h4-5,10-11,15H,6-8,12H2,1-3H3.
What are the key properties of tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate?
tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate has a molecular weight of 381.30 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-cyclopropyl-N-[[2,3-dichloro-5-(3-cyanoprop-2-enyl)phenyl]methyl]carbamate is sourced from PubChem (CID 66900731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).