tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

C27H31N3O3 — CID 166160608

IUPACtert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1cc(N=C(c2ccccc2)c2ccccc2)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H31N3O3/c1-27(2,3)33-26(31)30(17-18-32-4)20-24-19-23(15-16-28-24)29-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,19H,17-18,20H2,1-4H3
InChIKeyZGIZRMGRCOVTPX-UHFFFAOYSA-N
MW445.56 g/mol
LogP5.63
Rot. Bonds8

About tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate

tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (PubChem CID 166160608) has the molecular formula C27H31N3O3 and a molecular weight of 445.56 g/mol. Its IUPAC name is tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
PubChem CID166160608
Molecular FormulaC27H31N3O3
Molecular Weight445.56 g/mol
Exact Mass445.24
IUPAC Nametert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate
SMILESCOCCN(Cc1cc(N=C(c2ccccc2)c2ccccc2)ccn1)C(=O)OC(C)(C)C
InChIInChI=1S/C27H31N3O3/c1-27(2,3)33-26(31)30(17-18-32-4)20-24-19-23(15-16-28-24)29-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,19H,17-18,20H2,1-4H3
InChIKeyZGIZRMGRCOVTPX-UHFFFAOYSA-N
XLogP5.63
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)benzamide
CID 61242674
2-[[4-[benzyl(cyclopropyl)amino]butyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylic acid
CID 90374973
tert-butyl N-[3-[benzyl(methyl)amino]propyl]-N-[(4-formyl-2-pyridinyl)methyl]carbamate
CID 90374985
ethyl 2-[[4-hydroxybutyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]pyridine-4-carboxylate
CID 90375052
tert-butyl N-[(4-fluoro-2-pyridinyl)methyl]-N-methylcarbamate
CID 133063651
4-[2-methoxyethyl(pyridin-2-ylmethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993144
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
2-(ethylamino)-N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 62836098
tert-butyl N-[(3-bromo-4-hydroxyphenyl)methyl]-N-(2-methoxyethyl)carbamate
CID 166176544
N-(2-methoxyethyl)-N-(pyridin-2-ylmethyl)propanamide
CID 61242673
tert-butyl N-benzyl-N-(3-hydroxypropyl)carbamate
CID 10015720
N-(2-methoxyethyl)-2-methyl-N-(pyridin-2-ylmethyl)propanamide
CID 61242497

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
The IUPAC name of tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate (CID 166160608) is tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate.
What is the SMILES notation for tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
The canonical SMILES for tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is COCCN(Cc1cc(N=C(c2ccccc2)c2ccccc2)ccn1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
The InChIKey is ZGIZRMGRCOVTPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O3/c1-27(2,3)33-26(31)30(17-18-32-4)20-24-19-23(15-16-28-24)29-25(21-11-7-5-8-12-21)22-13-9-6-10-14-22/h5-16,19H,17-18,20H2,1-4H3.
What are the key properties of tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate?
tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate has a molecular weight of 445.56 g/mol, XLogP of 5.63, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(benzhydrylideneamino)-2-pyridinyl]methyl]-N-(2-methoxyethyl)carbamate is sourced from PubChem (CID 166160608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).