(Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane

C32H48N6O5 — CID 144981563

IUPAC(Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane
SMILESC=C(NCCCC)/C(C#N)=C/C.CCC.COCC(NC(=O)c1cc(C)on1)C(=O)NCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C19H24N4O5.C10H16N2.C3H8/c1-12-4-6-14(7-5-12)9-20-17(24)10-21-18(25)16(11-27-3)22-19(26)15-8-13(2)28-23-15;1-4-6-7-12-9(3)10(5-2)8-11;1-3-2/h4-8,16H,9-11H2,1-3H3,(H,20,24)(H,21,25)(H,22,26);5,12H,3-4,6-7H2,1-2H3;3H2,1-2H3/b;10-5+;
InChIKeyUPZHMGMHGPPOBW-ATWZUJJXSA-N
MW596.77 g/mol
LogP4.24
Rot. Bonds14

About (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane

(Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane (PubChem CID 144981563) has the molecular formula C32H48N6O5 and a molecular weight of 596.77 g/mol. Its IUPAC name is (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane.

Molecular Properties

Compound Name(Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane
PubChem CID144981563
Molecular FormulaC32H48N6O5
Molecular Weight596.77 g/mol
Exact Mass596.37
IUPAC Name(Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane
SMILESC=C(NCCCC)/C(C#N)=C/C.CCC.COCC(NC(=O)c1cc(C)on1)C(=O)NCC(=O)NCc1ccc(C)cc1
InChIInChI=1S/C19H24N4O5.C10H16N2.C3H8/c1-12-4-6-14(7-5-12)9-20-17(24)10-21-18(25)16(11-27-3)22-19(26)15-8-13(2)28-23-15;1-4-6-7-12-9(3)10(5-2)8-11;1-3-2/h4-8,16H,9-11H2,1-3H3,(H,20,24)(H,21,25)(H,22,26);5,12H,3-4,6-7H2,1-2H3;3H2,1-2H3/b;10-5+;
InChIKeyUPZHMGMHGPPOBW-ATWZUJJXSA-N
XLogP4.24
TPSA158.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.77
LogP ≤ 54.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane?
The IUPAC name of (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane (CID 144981563) is (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane.
What is the SMILES notation for (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane?
The canonical SMILES for (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane is C=C(NCCCC)/C(C#N)=C/C.CCC.COCC(NC(=O)c1cc(C)on1)C(=O)NCC(=O)NCc1ccc(C)cc1.
What is the InChIKey of (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane?
The InChIKey is UPZHMGMHGPPOBW-ATWZUJJXSA-N. The full InChI is InChI=1S/C19H24N4O5.C10H16N2.C3H8/c1-12-4-6-14(7-5-12)9-20-17(24)10-21-18(25)16(11-27-3)22-19(26)15-8-13(2)28-23-15;1-4-6-7-12-9(3)10(5-2)8-11;1-3-2/h4-8,16H,9-11H2,1-3H3,(H,20,24)(H,21,25)(H,22,26);5,12H,3-4,6-7H2,1-2H3;3H2,1-2H3/b;10-5+;.
What are the key properties of (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane?
(Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane has a molecular weight of 596.77 g/mol, XLogP of 4.24, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[1-(butylamino)ethenyl]but-2-enenitrile;N-[3-methoxy-1-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]amino]-1-oxopropan-2-yl]-5-methyl-1,2-oxazole-3-carboxamide;propane is sourced from PubChem (CID 144981563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).