2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide

C21H29N7O3 — CID 145125040

IUPAC2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide
SMILESCC(C)(C)c1ccc(N(N)/C=C(\N)CCN(N)C(=O)c2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C21H29N7O3/c1-21(2,3)14-4-6-16(7-5-14)27(25)13-15(22)10-11-26(24)20(29)18-9-8-17(28(30)31)12-19(18)23/h4-9,12-13H,10-11,22-25H2,1-3H3/b15-13-
InChIKeyTZAZJWRAHSPYBQ-SQFISAMPSA-N
MW427.51 g/mol
LogP2.36
Rot. Bonds7

About 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide

2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide (PubChem CID 145125040) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide.

Molecular Properties

Compound Name2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide
PubChem CID145125040
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide
SMILESCC(C)(C)c1ccc(N(N)/C=C(\N)CCN(N)C(=O)c2ccc([N+](=O)[O-])cc2N)cc1
InChIInChI=1S/C21H29N7O3/c1-21(2,3)14-4-6-16(7-5-14)27(25)13-15(22)10-11-26(24)20(29)18-9-8-17(28(30)31)12-19(18)23/h4-9,12-13H,10-11,22-25H2,1-3H3/b15-13-
InChIKeyTZAZJWRAHSPYBQ-SQFISAMPSA-N
XLogP2.36
TPSA170.77 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 52.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(3-aminopropyl)-4-nitrobenzohydrazide
CID 145125005
2-amino-N-but-3-ynyl-4-nitrobenzohydrazide
CID 145124974
2-amino-N-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-nitrobenzohydrazide
CID 142979326
2-amino-N-ethyl-4-nitrobenzamide
CID 71534016
1-N-(4-tert-butylphenyl)-4-nitrobenzene-1,2-diamine
CID 62507780
2-amino-4-nitrobenzohydrazide
CID 3575645
2-amino-N-methyl-4-nitrobenzenecarbothiohydrazide
CID 145125100
(4-tert-butylphenyl) 2,4-dinitrobenzoate
CID 2841946
(3-methoxy-3-methylbutyl) 2-amino-4-nitrobenzoate
CID 102978965
(4-tert-butylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 926002
2-amino-N-butyl-N-ethyl-5-nitrobenzamide
CID 62072954
2-amino-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 62186189

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide?
The IUPAC name of 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide (CID 145125040) is 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide.
What is the SMILES notation for 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide?
The canonical SMILES for 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide is CC(C)(C)c1ccc(N(N)/C=C(\N)CCN(N)C(=O)c2ccc([N+](=O)[O-])cc2N)cc1.
What is the InChIKey of 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide?
The InChIKey is TZAZJWRAHSPYBQ-SQFISAMPSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-21(2,3)14-4-6-16(7-5-14)27(25)13-15(22)10-11-26(24)20(29)18-9-8-17(28(30)31)12-19(18)23/h4-9,12-13H,10-11,22-25H2,1-3H3/b15-13-.
What are the key properties of 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide?
2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide has a molecular weight of 427.51 g/mol, XLogP of 2.36, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(Z)-3-amino-4-(N-amino-4-tert-butylanilino)but-3-enyl]-4-nitrobenzohydrazide is sourced from PubChem (CID 145125040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).