N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide

C30H34N2O6 — CID 19236857

IUPACN-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1OCC
InChIInChI=1S/C30H34N2O6/c1-5-7-17-38-25-15-13-21(18-28(25)37-6-2)14-16-29(33)31-23-19-27(36-4)24(20-26(23)35-3)32-30(34)22-11-9-8-10-12-22/h8-16,18-20H,5-7,17H2,1-4H3,(H,31,33)(H,32,34)/b16-14+
InChIKeyQWSKTPOPPCSHRV-JQIJEIRASA-N
MW518.61 g/mol
LogP6.19
Rot. Bonds13

About N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide

N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide (PubChem CID 19236857) has the molecular formula C30H34N2O6 and a molecular weight of 518.61 g/mol. Its IUPAC name is N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
PubChem CID19236857
Molecular FormulaC30H34N2O6
Molecular Weight518.61 g/mol
Exact Mass518.24
IUPAC NameN-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide
SMILESCCCCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1OCC
InChIInChI=1S/C30H34N2O6/c1-5-7-17-38-25-15-13-21(18-28(25)37-6-2)14-16-29(33)31-23-19-27(36-4)24(20-26(23)35-3)32-30(34)22-11-9-8-10-12-22/h8-16,18-20H,5-7,17H2,1-4H3,(H,31,33)(H,32,34)/b16-14+
InChIKeyQWSKTPOPPCSHRV-JQIJEIRASA-N
XLogP6.19
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.61
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2,5-diethoxy-4-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19185153
N-[4-[3-(4-ethoxyphenyl)prop-2-enoylamino]-2,5-dimethoxyphenyl]benzamide
CID 4642812
(E)-N-(2-butoxyphenyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 166162419
N-[2,5-diethoxy-4-[3-(4-methoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642597
N-[2,5-diethoxy-4-[[(E)-3-(4-propoxyphenyl)prop-2-enoyl]amino]phenyl]benzamide
CID 19181852
3-(3,4-diethoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 732806
(E)-3-(3-butoxy-4-methoxyphenyl)-N-(2-formylphenyl)prop-2-enamide
CID 89064875
N-[4-[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]-2,5-diethoxyphenyl]benzamide
CID 46554620
(E)-N-(3-acetylphenyl)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enamide
CID 2071597
N-[2,5-dimethoxy-4-[3-(3,4,5-trimethoxyphenyl)prop-2-enoylamino]phenyl]benzamide
CID 2915510
N-[2,5-dimethoxy-4-[3-(4-methylphenyl)prop-2-enoylamino]phenyl]benzamide
CID 4642816
3-[[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]amino]-4-methoxybenzoic acid
CID 28686572

Frequently Asked Questions

What is the IUPAC name of N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide?
The IUPAC name of N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide (CID 19236857) is N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide.
What is the SMILES notation for N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide?
The canonical SMILES for N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide is CCCCOc1ccc(/C=C/C(=O)Nc2cc(OC)c(NC(=O)c3ccccc3)cc2OC)cc1OCC.
What is the InChIKey of N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide?
The InChIKey is QWSKTPOPPCSHRV-JQIJEIRASA-N. The full InChI is InChI=1S/C30H34N2O6/c1-5-7-17-38-25-15-13-21(18-28(25)37-6-2)14-16-29(33)31-23-19-27(36-4)24(20-26(23)35-3)32-30(34)22-11-9-8-10-12-22/h8-16,18-20H,5-7,17H2,1-4H3,(H,31,33)(H,32,34)/b16-14+.
What are the key properties of N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide?
N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide has a molecular weight of 518.61 g/mol, XLogP of 6.19, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]-2,5-dimethoxyphenyl]benzamide is sourced from PubChem (CID 19236857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).