2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide

C31H34N4O2 — CID 175930437

IUPAC2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide
SMILESCC=C(C(=O)N(C)C)N(CC)Oc1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C31H34N4O2/c1-6-27(22-12-10-9-11-13-22)30(24-16-19-28-25(20-24)21-32-33-28)23-14-17-26(18-15-23)37-35(8-3)29(7-2)31(36)34(4)5/h7,9-21H,6,8H2,1-5H3,(H,32,33)/b29-7?,30-27+
InChIKeyNOJCNTNHZJXYTF-JIHUCPEQSA-N
MW494.64 g/mol
LogP6.54
Rot. Bonds9

About 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide

2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide (PubChem CID 175930437) has the molecular formula C31H34N4O2 and a molecular weight of 494.64 g/mol. Its IUPAC name is 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide.

Molecular Properties

Compound Name2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide
PubChem CID175930437
Molecular FormulaC31H34N4O2
Molecular Weight494.64 g/mol
Exact Mass494.27
IUPAC Name2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide
SMILESCC=C(C(=O)N(C)C)N(CC)Oc1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1
InChIInChI=1S/C31H34N4O2/c1-6-27(22-12-10-9-11-13-22)30(24-16-19-28-25(20-24)21-32-33-28)23-14-17-26(18-15-23)37-35(8-3)29(7-2)31(36)34(4)5/h7,9-21H,6,8H2,1-5H3,(H,32,33)/b29-7?,30-27+
InChIKeyNOJCNTNHZJXYTF-JIHUCPEQSA-N
XLogP6.54
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

5-[(Z)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]-1H-indazole
CID 141327784
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one
CID 158067412
ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 66794771
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
(E)-2-[4-[1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]ethenesulfonamide
CID 123870308
5-[(E)-2-(2-methoxyphenyl)-1-phenylbut-1-enyl]-1H-indazole
CID 141327801
(E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
CID 158379723
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793350
3-[4-[(E)-2-(4-fluorophenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793616

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide?
The IUPAC name of 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide (CID 175930437) is 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide.
What is the SMILES notation for 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide?
The canonical SMILES for 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide is CC=C(C(=O)N(C)C)N(CC)Oc1ccc(/C(=C(/CC)c2ccccc2)c2ccc3[nH]ncc3c2)cc1.
What is the InChIKey of 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide?
The InChIKey is NOJCNTNHZJXYTF-JIHUCPEQSA-N. The full InChI is InChI=1S/C31H34N4O2/c1-6-27(22-12-10-9-11-13-22)30(24-16-19-28-25(20-24)21-32-33-28)23-14-17-26(18-15-23)37-35(8-3)29(7-2)31(36)34(4)5/h7,9-21H,6,8H2,1-5H3,(H,32,33)/b29-7?,30-27+.
What are the key properties of 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide?
2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide has a molecular weight of 494.64 g/mol, XLogP of 6.54, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]amino]-N,N-dimethylbut-2-enamide is sourced from PubChem (CID 175930437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).