tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C24H33N3O6 — CID 155758538

IUPACtert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(NCc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)cc1OC
InChIInChI=1S/C24H33N3O6/c1-23(2,3)32-21(28)27(22(29)33-24(4,5)6)20-12-9-16(15-26-20)14-25-17-10-11-18(30-7)19(13-17)31-8/h9-13,15,25H,14H2,1-8H3
InChIKeyCCUKSIWHOKCARM-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.39
Rot. Bonds6

About tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 155758538) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID155758538
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nametert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCOc1ccc(NCc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)cc1OC
InChIInChI=1S/C24H33N3O6/c1-23(2,3)32-21(28)27(22(29)33-24(4,5)6)20-12-9-16(15-26-20)14-25-17-10-11-18(30-7)19(13-17)31-8/h9-13,15,25H,14H2,1-8H3
InChIKeyCCUKSIWHOKCARM-UHFFFAOYSA-N
XLogP5.39
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethoxy-N-[(6-methoxy-3-pyridinyl)methyl]aniline
CID 114936284
4-[(3,4-dimethoxyanilino)methyl]benzohydrazide
CID 70810026
N-(3,4-dimethoxyphenyl)-5-[(4-methoxyphenyl)methylamino]pyridine-2-carboxamide
CID 109190530
tert-butyl N-[(3,4-dimethoxyphenyl)methyl]-N-(4-methyl-2-pyridinyl)carbamate
CID 53414297
1-[4-[(3,4-dimethoxyphenyl)methylamino]phenyl]ethanone
CID 115576828
N-[2-[[6-(dimethylamino)-3-pyridinyl]methylamino]-2-oxoethyl]-3,4-dimethoxybenzamide
CID 55638323
tert-butyl N-[5-[(2,6-dichloro-3,5-dimethoxyanilino)methyl]-2-pyridinyl]-N-[2-(prop-2-enoylamino)phenyl]carbamate
CID 145168761
4-bromo-N-[(3,4-dimethoxyphenyl)methyl]-3-methylaniline;oxalic acid
CID 17367764
N-[6-(diethylamino)-3-pyridinyl]-2-(3,4-dimethoxyphenyl)acetamide
CID 113014574
N-[6-[(3,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-2,2-dimethylpropanamide
CID 113013990
methyl 3-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]-2-(cyclopentanecarbonylamino)propanoate
CID 153492387
5-[(3,4-dimethoxyphenyl)methylamino]-N-(3,4-dimethylphenyl)pyridine-3-carboxamide
CID 109237942

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 155758538) is tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is COc1ccc(NCc2ccc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc2)cc1OC.
What is the InChIKey of tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is CCUKSIWHOKCARM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-23(2,3)32-21(28)27(22(29)33-24(4,5)6)20-12-9-16(15-26-20)14-25-17-10-11-18(30-7)19(13-17)31-8/h9-13,15,25H,14H2,1-8H3.
What are the key properties of tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 459.54 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[(3,4-dimethoxyanilino)methyl]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 155758538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).