tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate

C24H30N4O3 — CID 59909723

IUPACtert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate
SMILESCCN1CCc2cc(NC(=O)c3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)ccc2C1
InChIInChI=1S/C24H30N4O3/c1-5-28-13-12-18-14-20(11-10-19(18)15-28)26-22(29)17-8-6-16(7-9-17)21(25)27-23(30)31-24(2,3)4/h6-11,14H,5,12-13,15H2,1-4H3,(H,26,29)(H2,25,27,30)
InChIKeyLBMKHRKNDYNJTO-UHFFFAOYSA-N
MW422.53 g/mol
LogP3.96
Rot. Bonds4

About tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate

tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate (PubChem CID 59909723) has the molecular formula C24H30N4O3 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate
PubChem CID59909723
Molecular FormulaC24H30N4O3
Molecular Weight422.53 g/mol
Exact Mass422.23
IUPAC Nametert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate
SMILESCCN1CCc2cc(NC(=O)c3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)ccc2C1
InChIInChI=1S/C24H30N4O3/c1-5-28-13-12-18-14-20(11-10-19(18)15-28)26-22(29)17-8-6-16(7-9-17)21(25)27-23(30)31-24(2,3)4/h6-11,14H,5,12-13,15H2,1-4H3,(H,26,29)(H2,25,27,30)
InChIKeyLBMKHRKNDYNJTO-UHFFFAOYSA-N
XLogP3.96
TPSA97.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate
CID 54024890
tert-butyl 6-[(4-aminophenyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 90105359
3-[(2-ethyl-1,3-dihydroisoindole-5-carbonyl)amino]benzoic acid
CID 84613942
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
tert-butyl 3-[3-oxo-7-[[4-[(E)-N'-phenylmethoxycarbonylcarbamimidoyl]benzoyl]amino]-2,5-dihydro-1H-1,4-benzodiazepin-4-yl]propanoate
CID 23291027
ethyl 2-[7-[[4-(morpholin-4-yliminomethyl)benzoyl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]acetate
CID 70076903
4-ethoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)benzamide
CID 22597840
N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-[(2-methylpropan-2-yl)oxy]benzamide;N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-propoxybenzamide
CID 161073384
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
N-(2-carbamimidoyl-3,4-dihydro-1H-isoquinolin-6-yl)-4-chlorobenzamide
CID 171346481
ethyl 2-[6-[[4-[(E)-N'-methoxycarbonylcarbamimidoyl]benzoyl]amino]-3,4-dihydro-2H-chromen-2-yl]acetate
CID 19361857
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate (CID 59909723) is tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate is CCN1CCc2cc(NC(=O)c3ccc(/C(N)=N/C(=O)OC(C)(C)C)cc3)ccc2C1.
What is the InChIKey of tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate?
The InChIKey is LBMKHRKNDYNJTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3/c1-5-28-13-12-18-14-20(11-10-19(18)15-28)26-22(29)17-8-6-16(7-9-17)21(25)27-23(30)31-24(2,3)4/h6-11,14H,5,12-13,15H2,1-4H3,(H,26,29)(H2,25,27,30).
What are the key properties of tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate?
tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate has a molecular weight of 422.53 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[amino-[4-[(2-ethyl-3,4-dihydro-1H-isoquinolin-6-yl)carbamoyl]phenyl]methylidene]carbamate is sourced from PubChem (CID 59909723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).