4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

C30H33N3O3 — CID 11620005

IUPAC4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)/C=C/c2ccccc2)cc1C
InChIInChI=1S/C30H33N3O3/c1-22-10-13-26(20-23(22)2)36-28-14-12-25(30(35)31-16-19-33-17-6-7-18-33)21-27(28)32-29(34)15-11-24-8-4-3-5-9-24/h3-5,8-15,20-21H,6-7,16-19H2,1-2H3,(H,31,35)(H,32,34)/b15-11+
InChIKeyNERZZHAUEVWREN-RVDMUPIBSA-N
MW483.61 g/mol
LogP5.57
Rot. Bonds9

About 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide

4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (PubChem CID 11620005) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
PubChem CID11620005
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Name4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)/C=C/c2ccccc2)cc1C
InChIInChI=1S/C30H33N3O3/c1-22-10-13-26(20-23(22)2)36-28-14-12-25(30(35)31-16-19-33-17-6-7-18-33)21-27(28)32-29(34)15-11-24-8-4-3-5-9-24/h3-5,8-15,20-21H,6-7,16-19H2,1-2H3,(H,31,35)(H,32,34)/b15-11+
InChIKeyNERZZHAUEVWREN-RVDMUPIBSA-N
XLogP5.57
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 25069122
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CID 25266341
2-(4-aminophenyl)-5-(3-fluoropropoxy)-3H-isoindol-1-one
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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The IUPAC name of 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide (CID 11620005) is 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide.
What is the SMILES notation for 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The canonical SMILES for 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN3CCCC3)cc2NC(=O)/C=C/c2ccccc2)cc1C.
What is the InChIKey of 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
The InChIKey is NERZZHAUEVWREN-RVDMUPIBSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-22-10-13-26(20-23(22)2)36-28-14-12-25(30(35)31-16-19-33-17-6-7-18-33)21-27(28)32-29(34)15-11-24-8-4-3-5-9-24/h3-5,8-15,20-21H,6-7,16-19H2,1-2H3,(H,31,35)(H,32,34)/b15-11+.
What are the key properties of 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide?
4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide has a molecular weight of 483.61 g/mol, XLogP of 5.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenoxy)-3-[[(E)-3-phenylprop-2-enoyl]amino]-N-(2-pyrrolidin-1-ylethyl)benzamide is sourced from PubChem (CID 11620005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).