N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide

C28H36N2O3 — CID 19752730

IUPACN-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide
SMILESC=CCCCc1ccc(C(=O)N(N(CC)C(=O)c2ccc(C(=O)CC)cc2)C(C)(C)C)cc1
InChIInChI=1S/C28H36N2O3/c1-7-10-11-12-21-13-15-24(16-14-21)27(33)30(28(4,5)6)29(9-3)26(32)23-19-17-22(18-20-23)25(31)8-2/h7,13-20H,1,8-12H2,2-6H3
InChIKeyXTHCJXCHTBWYLS-UHFFFAOYSA-N
MW448.61 g/mol
LogP6.11
Rot. Bonds9

About N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide

N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide (PubChem CID 19752730) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide.

Molecular Properties

Compound NameN-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide
PubChem CID19752730
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC NameN-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide
SMILESC=CCCCc1ccc(C(=O)N(N(CC)C(=O)c2ccc(C(=O)CC)cc2)C(C)(C)C)cc1
InChIInChI=1S/C28H36N2O3/c1-7-10-11-12-21-13-15-24(16-14-21)27(33)30(28(4,5)6)29(9-3)26(32)23-19-17-22(18-20-23)25(31)8-2/h7,13-20H,1,8-12H2,2-6H3
InChIKeyXTHCJXCHTBWYLS-UHFFFAOYSA-N
XLogP6.11
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-benzoyl-N'-tert-butyl-N-ethylbenzohydrazide
CID 19752906
1-[4-[3-(4-propanoylphenyl)propyl]phenyl]propan-1-one
CID 134887749
N'-benzoyl-N-tert-butyl-N'-ethyl-4-(trifluoromethyl)benzohydrazide
CID 19752997
1-[4-[3-(4-bromophenyl)propyl]phenyl]propan-1-one
CID 4244816
1-[4-(4-propylphenyl)phenyl]propan-1-one
CID 63424296
methyl 4-hex-5-enylbenzoate
CID 15527474
4-(aminomethyl)-N-methyl-N-pent-4-enylbenzamide
CID 115734604
4-butyl-N,N-diethylbenzamide
CID 60675001
1-(4-tert-butylphenyl)hex-5-en-1-one
CID 114974758
(2S)-2-ethyl-2-[ethyl-[4-(4-oxobutyl)benzoyl]amino]pentanedioic acid
CID 174491017
N,N-diethyl-4-(3-phenylpropyl)benzamide
CID 102226026
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide?
The IUPAC name of N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide (CID 19752730) is N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide.
What is the SMILES notation for N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide?
The canonical SMILES for N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide is C=CCCCc1ccc(C(=O)N(N(CC)C(=O)c2ccc(C(=O)CC)cc2)C(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide?
The InChIKey is XTHCJXCHTBWYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-7-10-11-12-21-13-15-24(16-14-21)27(33)30(28(4,5)6)29(9-3)26(32)23-19-17-22(18-20-23)25(31)8-2/h7,13-20H,1,8-12H2,2-6H3.
What are the key properties of N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide?
N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide has a molecular weight of 448.61 g/mol, XLogP of 6.11, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N'-ethyl-4-pent-4-enyl-N'-(4-propanoylbenzoyl)benzohydrazide is sourced from PubChem (CID 19752730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).