tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate

C21H27N3O5 — CID 6890797

IUPACtert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(27)22-12-8-4-5-11-18(25)24-23-13-15-14-28-17-10-7-6-9-16(17)19(15)26/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,22,27)(H,24,25)/b23-13+
InChIKeyCTNYGHVYNHBOIS-YDZHTSKRSA-N
MW401.46 g/mol
LogP3.33
Rot. Bonds8

About tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate

tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate (PubChem CID 6890797) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate
PubChem CID6890797
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nametert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O
InChIInChI=1S/C21H27N3O5/c1-21(2,3)29-20(27)22-12-8-4-5-11-18(25)24-23-13-15-14-28-17-10-7-6-9-16(17)19(15)26/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,22,27)(H,24,25)/b23-13+
InChIKeyCTNYGHVYNHBOIS-YDZHTSKRSA-N
XLogP3.33
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate
CID 6887591
N-(4-methoxyphenyl)-N'-[(E)-(4-oxochromen-3-yl)methylideneamino]oxamide
CID 51060763
tert-butyl N-(5-hydroxyimino-5-phenylpentyl)carbamate
CID 173385151
N-(2-methoxyphenyl)-N'-[(4-oxochromen-3-yl)methylideneamino]oxamide
CID 4563866
tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[6-[2-[(6-methoxyquinolin-2-yl)methylidene]hydrazinyl]-6-oxohexyl]carbamate
CID 3418737
N-[(Z)-(4-oxochromen-3-yl)methylideneamino]-3-propoxybenzamide
CID 26871479
methyl N-[(E)-(7-methoxy-4-oxochromen-3-yl)methylideneamino]carbamate
CID 177382504
4-[(4-methylphenyl)methoxy]-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 91944841
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
CID 59535553
tert-butyl N-[3-oxo-3-[3-[(9-oxoxanthene-2-carbonyl)amino]propylamino]propyl]carbamate
CID 58280656
tert-butyl N-[(Z)-(1-hydroxynaphthalen-2-yl)methylideneamino]carbamate
CID 136898949

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate?
The IUPAC name of tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate (CID 6890797) is tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/c1coc2ccccc2c1=O.
What is the InChIKey of tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate?
The InChIKey is CTNYGHVYNHBOIS-YDZHTSKRSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-21(2,3)29-20(27)22-12-8-4-5-11-18(25)24-23-13-15-14-28-17-10-7-6-9-16(17)19(15)26/h6-7,9-10,13-14H,4-5,8,11-12H2,1-3H3,(H,22,27)(H,24,25)/b23-13+.
What are the key properties of tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate?
tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate has a molecular weight of 401.46 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate is sourced from PubChem (CID 6890797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).