N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane

C41H73N3O5 — CID 177002199

IUPACN-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane
SMILESC/C=C(C)\C(NC(=O)CC)=C(/C)C(=O)N(CCC)CCC.CC(=O)OC(C)(C)C.CCC(=O)NCc1ccccc1.CCCCCCCC
InChIInChI=1S/C17H30N2O2.C10H13NO.C8H18.C6H12O2/c1-7-11-19(12-8-2)17(21)14(6)16(13(5)9-3)18-15(20)10-4;1-2-10(12)11-8-9-6-4-3-5-7-9;1-3-5-7-8-6-4-2;1-5(7)8-6(2,3)4/h9H,7-8,10-12H2,1-6H3,(H,18,20);3-7H,2,8H2,1H3,(H,11,12);3-8H2,1-2H3;1-4H3/b13-9-,16-14-;;;
InChIKeyJHEQGFUMHZPWOO-VGMBDXJXSA-N
MW688.05 g/mol
LogP9.83
Rot. Bonds16

About N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane

N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane (PubChem CID 177002199) has the molecular formula C41H73N3O5 and a molecular weight of 688.05 g/mol. Its IUPAC name is N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane.

Molecular Properties

Compound NameN-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane
PubChem CID177002199
Molecular FormulaC41H73N3O5
Molecular Weight688.05 g/mol
Exact Mass687.56
IUPAC NameN-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane
SMILESC/C=C(C)\C(NC(=O)CC)=C(/C)C(=O)N(CCC)CCC.CC(=O)OC(C)(C)C.CCC(=O)NCc1ccccc1.CCCCCCCC
InChIInChI=1S/C17H30N2O2.C10H13NO.C8H18.C6H12O2/c1-7-11-19(12-8-2)17(21)14(6)16(13(5)9-3)18-15(20)10-4;1-2-10(12)11-8-9-6-4-3-5-7-9;1-3-5-7-8-6-4-2;1-5(7)8-6(2,3)4/h9H,7-8,10-12H2,1-6H3,(H,18,20);3-7H,2,8H2,1H3,(H,11,12);3-8H2,1-2H3;1-4H3/b13-9-,16-14-;;;
InChIKeyJHEQGFUMHZPWOO-VGMBDXJXSA-N
XLogP9.83
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.05
LogP ≤ 59.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane?
The IUPAC name of N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane (CID 177002199) is N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane.
What is the SMILES notation for N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane?
The canonical SMILES for N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane is C/C=C(C)\C(NC(=O)CC)=C(/C)C(=O)N(CCC)CCC.CC(=O)OC(C)(C)C.CCC(=O)NCc1ccccc1.CCCCCCCC.
What is the InChIKey of N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane?
The InChIKey is JHEQGFUMHZPWOO-VGMBDXJXSA-N. The full InChI is InChI=1S/C17H30N2O2.C10H13NO.C8H18.C6H12O2/c1-7-11-19(12-8-2)17(21)14(6)16(13(5)9-3)18-15(20)10-4;1-2-10(12)11-8-9-6-4-3-5-7-9;1-3-5-7-8-6-4-2;1-5(7)8-6(2,3)4/h9H,7-8,10-12H2,1-6H3,(H,18,20);3-7H,2,8H2,1H3,(H,11,12);3-8H2,1-2H3;1-4H3/b13-9-,16-14-;;;.
What are the key properties of N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane?
N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane has a molecular weight of 688.05 g/mol, XLogP of 9.83, 16 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzylpropanamide;tert-butyl acetate;(2Z,4Z)-2,4-dimethyl-3-(propanoylamino)-N,N-dipropylhexa-2,4-dienamide;octane is sourced from PubChem (CID 177002199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).