ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate

C16H25N3O4 — CID 146224133

IUPACethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate
SMILESCCCCC(COC(=O)NN)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H25N3O4/c1-3-5-6-14(11-23-16(21)19-17)18-13-9-7-12(8-10-13)15(20)22-4-2/h7-10,14,18H,3-6,11,17H2,1-2H3,(H,19,21)
InChIKeyMESRZMMWUUPGSK-UHFFFAOYSA-N
MW323.39 g/mol
LogP2.43
Rot. Bonds9

About ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate

ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate (PubChem CID 146224133) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate.

Molecular Properties

Compound Nameethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate
PubChem CID146224133
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Nameethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate
SMILESCCCCC(COC(=O)NN)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C16H25N3O4/c1-3-5-6-14(11-23-16(21)19-17)18-13-9-7-12(8-10-13)15(20)22-4-2/h7-10,14,18H,3-6,11,17H2,1-2H3,(H,19,21)
InChIKeyMESRZMMWUUPGSK-UHFFFAOYSA-N
XLogP2.43
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-(hexadecan-3-ylamino)benzoate
CID 23457806
ethyl 4-[(5-amino-1-methoxypentan-2-yl)amino]benzoate
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ethyl 4-(2,6-dimethylheptan-4-ylamino)benzoate
CID 43321695
ethyl 4-[2-(hydrazinecarbonyloxy)ethoxycarbonylamino]benzoate
CID 70810353
ethyl 4-[[(2S)-2-aminohexanoyl]amino]benzoate
CID 103830868
ethyl 3-amino-4-(octan-4-ylamino)benzoate
CID 106028442
ethyl 4-(1-aminopropan-2-ylamino)benzoate
CID 103387755
ethyl 4-(1-hydrazinylpentyl)benzoate;2,2,2-trifluoroacetic acid
CID 171932922
1-O-ethyl 4-O-octan-4-yl benzene-1,4-dicarboxylate
CID 91727078
4-(1-aminohexan-2-ylamino)benzamide
CID 80698151
ethyl 4-(4-methylpentanoylamino)benzoate
CID 43404103

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate?
The IUPAC name of ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate (CID 146224133) is ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate.
What is the SMILES notation for ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate?
The canonical SMILES for ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate is CCCCC(COC(=O)NN)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate?
The InChIKey is MESRZMMWUUPGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-3-5-6-14(11-23-16(21)19-17)18-13-9-7-12(8-10-13)15(20)22-4-2/h7-10,14,18H,3-6,11,17H2,1-2H3,(H,19,21).
What are the key properties of ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate?
ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate has a molecular weight of 323.39 g/mol, XLogP of 2.43, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(hydrazinecarbonyloxy)hexan-2-ylamino]benzoate is sourced from PubChem (CID 146224133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).