tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate

C20H24BrN3O2 — CID 20631697

IUPACtert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1ccc(NCCc2ccccc2Br)cc1
InChIInChI=1S/C20H24BrN3O2/c1-20(2,3)26-19(25)24-18(22)15-8-10-16(11-9-15)23-13-12-14-6-4-5-7-17(14)21/h4-11,23H,12-13H2,1-3H3,(H2,22,24,25)
InChIKeyBQTNICDQXIPZAV-UHFFFAOYSA-N
MW418.34 g/mol
LogP4.74
Rot. Bonds5

About tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate

tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate (PubChem CID 20631697) has the molecular formula C20H24BrN3O2 and a molecular weight of 418.34 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate
PubChem CID20631697
Molecular FormulaC20H24BrN3O2
Molecular Weight418.34 g/mol
Exact Mass417.11
IUPAC Nametert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\N)c1ccc(NCCc2ccccc2Br)cc1
InChIInChI=1S/C20H24BrN3O2/c1-20(2,3)26-19(25)24-18(22)15-8-10-16(11-9-15)23-13-12-14-6-4-5-7-17(14)21/h4-11,23H,12-13H2,1-3H3,(H2,22,24,25)
InChIKeyBQTNICDQXIPZAV-UHFFFAOYSA-N
XLogP4.74
TPSA76.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.34
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
tert-butyl (NZ)-N-[amino-(4-methoxyphenyl)methylidene]carbamate
CID 82480855
tert-butyl (NE)-N-[amino-[4-[3-[2,5-dimethyl-4-(2-methylpropanoyl)phenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18404962
tert-butyl N-[amino-[4-(3-bromopropoxy)phenyl]methylidene]carbamate
CID 165083505
methyl 3-[4-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]phenyl]prop-2-enoate
CID 77340011
3-[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]benzoic acid
CID 44890914
benzyl (NZ)-N-[amino-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylidene]carbamate
CID 18525446
tert-butyl (NE)-N-[amino-[4-[3-[4-(diethylcarbamoyl)-2,5-dimethylphenyl]prop-2-ynylamino]phenyl]methylidene]carbamate
CID 18405031
tert-butyl (NZ)-N-[amino-(2-chlorophenyl)methylidene]carbamate
CID 82482108
tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate
CID 59909723
tert-butyl N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate
CID 54024890
ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate
CID 18685497

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate (CID 20631697) is tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\N)c1ccc(NCCc2ccccc2Br)cc1.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate?
The InChIKey is BQTNICDQXIPZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O2/c1-20(2,3)26-19(25)24-18(22)15-8-10-16(11-9-15)23-13-12-14-6-4-5-7-17(14)21/h4-11,23H,12-13H2,1-3H3,(H2,22,24,25).
What are the key properties of tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate?
tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate has a molecular weight of 418.34 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[amino-[4-[2-(2-bromophenyl)ethylamino]phenyl]methylidene]carbamate is sourced from PubChem (CID 20631697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).