tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate

C18H30F2N4O3 — CID 146503843

IUPACtert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate
SMILESCN(C)CCN(C)c1cc(OCC(F)F)c(NC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C18H30F2N4O3/c1-18(2,3)27-17(25)22-13-9-12(21)14(24(6)8-7-23(4)5)10-15(13)26-11-16(19)20/h9-10,16H,7-8,11,21H2,1-6H3,(H,22,25)
InChIKeyDZHZPGKVXDSQAE-UHFFFAOYSA-N
MW388.46 g/mol
LogP3.26
Rot. Bonds8

About tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate

tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate (PubChem CID 146503843) has the molecular formula C18H30F2N4O3 and a molecular weight of 388.46 g/mol. Its IUPAC name is tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate
PubChem CID146503843
Molecular FormulaC18H30F2N4O3
Molecular Weight388.46 g/mol
Exact Mass388.23
IUPAC Nametert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate
SMILESCN(C)CCN(C)c1cc(OCC(F)F)c(NC(=O)OC(C)(C)C)cc1N
InChIInChI=1S/C18H30F2N4O3/c1-18(2,3)27-17(25)22-13-9-12(21)14(24(6)8-7-23(4)5)10-15(13)26-11-16(19)20/h9-10,16H,7-8,11,21H2,1-6H3,(H,22,25)
InChIKeyDZHZPGKVXDSQAE-UHFFFAOYSA-N
XLogP3.26
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[3-[[2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-5-chloropyrimidin-4-yl]amino]-4-methoxyphenyl]carbamate
CID 163289087
tert-butyl N-[3-(2,2-difluoroethoxy)-4-pyridinyl]carbamate
CID 170730754
tert-butyl N-[3-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate
CID 171547007
tert-butyl N-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyphenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-nitrophenyl]carbamate;tert-butyl N-[4-[2-(dimethylamino)ethyl-methylamino]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate;tert-butyl N-(4-fluoro-2-methoxy-5-nitrophenyl)carbamate;3-chloropropanoyl chloride;N,N-dimethylbutan-1-amine;4-fluoro-2-methoxy-5-nitroaniline;methanol;hydrochloride
CID 157092727
N-[5-amino-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]-2-fluoroprop-2-enamide;2,2,2-trifluoroacetic acid
CID 174239933
tert-butyl N-[2-amino-5-ethoxy-4-(trifluoromethyl)phenyl]carbamate
CID 67361421
tert-butyl N-[2-(2,2-difluoroethoxy)-6-methyl-4-pyridinyl]carbamate
CID 158060165
propan-2-yl 2-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-4-[6-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]pyrimidine-5-carboxylate
CID 164855268
tert-butyl N-[2-amino-5-(2,2,2-trifluoroethoxy)phenyl]carbamate
CID 69487918
tert-butyl N-(2-ethoxy-4-methylphenyl)carbamate
CID 65142813
2-[2-[[4-[5-amino-4-[2-(dimethylamino)ethyl-methylamino]-2-methoxyanilino]-1,3,5-triazin-2-yl]amino]-4,5-difluorophenyl]butan-2-ol
CID 139378136
tert-butyl N-(4-aminothiophen-3-yl)carbamate
CID 11063797

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate (CID 146503843) is tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate is CN(C)CCN(C)c1cc(OCC(F)F)c(NC(=O)OC(C)(C)C)cc1N.
What is the InChIKey of tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate?
The InChIKey is DZHZPGKVXDSQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2N4O3/c1-18(2,3)27-17(25)22-13-9-12(21)14(24(6)8-7-23(4)5)10-15(13)26-11-16(19)20/h9-10,16H,7-8,11,21H2,1-6H3,(H,22,25).
What are the key properties of tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate?
tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate has a molecular weight of 388.46 g/mol, XLogP of 3.26, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-amino-2-(2,2-difluoroethoxy)-4-[2-(dimethylamino)ethyl-methylamino]phenyl]carbamate is sourced from PubChem (CID 146503843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).