tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate

C21H29N3O4 — CID 6887591

IUPACtert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/C1=Cc2ccccc2OC1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(26)22-12-8-4-5-11-19(25)24-23-14-16-13-17-9-6-7-10-18(17)27-15-16/h6-7,9-10,13-14H,4-5,8,11-12,15H2,1-3H3,(H,22,26)(H,24,25)/b23-14+
InChIKeyUJWFGRDIGZFUJZ-OEAKJJBVSA-N
MW387.48 g/mol
LogP3.65
Rot. Bonds8

About tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate

tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate (PubChem CID 6887591) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate
PubChem CID6887591
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/C1=Cc2ccccc2OC1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)28-20(26)22-12-8-4-5-11-19(25)24-23-14-16-13-17-9-6-7-10-18(17)27-15-16/h6-7,9-10,13-14H,4-5,8,11-12,15H2,1-3H3,(H,22,26)(H,24,25)/b23-14+
InChIKeyUJWFGRDIGZFUJZ-OEAKJJBVSA-N
XLogP3.65
TPSA89.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

6-amino-N-[(E)-2H-chromen-3-ylmethylideneamino]hexanamide;hydrochloride
CID 52994578
tert-butyl N-[(2R)-1-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 46859450
tert-butyl N-[6-oxo-6-[(2E)-2-[(4-oxochromen-3-yl)methylidene]hydrazinyl]hexyl]carbamate
CID 6890797
tert-butyl N-[7-oxo-7-(phenylmethoxyamino)heptyl]carbamate
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tert-butyl N-[6-[2-[(6-methoxyquinolin-2-yl)methylidene]hydrazinyl]-6-oxohexyl]carbamate
CID 3418737
tert-butyl N-[4-(2-chloroanilino)-4-oxobutyl]carbamate
CID 9032052
tert-butyl N-(5-hydroxyimino-5-phenylpentyl)carbamate
CID 173385151
tert-butyl N-[4-(1,3-benzodioxol-5-ylamino)-4-oxobutyl]carbamate
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tert-butyl N-[4-(benzylamino)-4-oxobutyl]carbamate
CID 9138499
tert-butyl N-[3-[4-[3-[[10-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]butylamino]propylamino]-10-oxodecanoyl]amino]propylamino]butylamino]propyl]carbamate
CID 10190757
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
tert-butyl N-[4-(hexadecanoylamino)butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate?
The IUPAC name of tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate (CID 6887591) is tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate?
The canonical SMILES for tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate is CC(C)(C)OC(=O)NCCCCCC(=O)N/N=C/C1=Cc2ccccc2OC1.
What is the InChIKey of tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate?
The InChIKey is UJWFGRDIGZFUJZ-OEAKJJBVSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)28-20(26)22-12-8-4-5-11-19(25)24-23-14-16-13-17-9-6-7-10-18(17)27-15-16/h6-7,9-10,13-14H,4-5,8,11-12,15H2,1-3H3,(H,22,26)(H,24,25)/b23-14+.
What are the key properties of tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate?
tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate has a molecular weight of 387.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-[(2E)-2-(2H-chromen-3-ylmethylidene)hydrazinyl]-6-oxohexyl]carbamate is sourced from PubChem (CID 6887591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).