2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide

C21H22N4O5 — CID 56572105

IUPAC2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C21H22N4O5/c22-18(26)11-12-24-21(29)16-3-1-2-4-17(16)25-20(28)10-7-14-5-8-15(9-6-14)30-13-19(23)27/h1-10H,11-13H2,(H2,22,26)(H2,23,27)(H,24,29)(H,25,28)/b10-7+
InChIKeyFVTGYDRQXYRDQB-JXMROGBWSA-N
MW410.43 g/mol
LogP0.81
Rot. Bonds10

About 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide

2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide (PubChem CID 56572105) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide.

Molecular Properties

Compound Name2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide
PubChem CID56572105
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide
SMILESNC(=O)CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C21H22N4O5/c22-18(26)11-12-24-21(29)16-3-1-2-4-17(16)25-20(28)10-7-14-5-8-15(9-6-14)30-13-19(23)27/h1-10H,11-13H2,(H2,22,26)(H2,23,27)(H,24,29)(H,25,28)/b10-7+
InChIKeyFVTGYDRQXYRDQB-JXMROGBWSA-N
XLogP0.81
TPSA153.61 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 50.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]benzamide
CID 56514869
N-(3-amino-3-oxopropyl)-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 56516538
N-(3-amino-3-oxopropyl)-2-[[2-(4-phenylmethoxyphenoxy)acetyl]amino]benzamide
CID 56573020
3-[4-(2-amino-2-oxoethoxy)phenyl]-N-(2-benzylphenyl)prop-2-enamide
CID 76854319
N-(3-amino-3-oxopropyl)-2-[[(Z)-3-thiophen-2-ylprop-2-enoyl]amino]benzamide
CID 97464350
(2-amino-2-oxoethyl) 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2593504
2-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]amino]-N-(2-methoxyethyl)benzamide
CID 40715780
N-(4-ethoxyphenyl)-2-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzamide
CID 17227107
N-(3-amino-3-oxopropyl)-2-[(4-phenylmethoxybenzoyl)amino]benzamide
CID 56573149
N-(4-ethoxyphenyl)-2-[3-(4-fluorophenyl)prop-2-enoylamino]benzamide
CID 4941568
(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]-N-[2-(2-methylphenyl)ethyl]prop-2-enamide
CID 9488854
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-(4-ethoxyphenyl)benzamide
CID 17195477

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide?
The IUPAC name of 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide (CID 56572105) is 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide.
What is the SMILES notation for 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide?
The canonical SMILES for 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide is NC(=O)CCNC(=O)c1ccccc1NC(=O)/C=C/c1ccc(OCC(N)=O)cc1.
What is the InChIKey of 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide?
The InChIKey is FVTGYDRQXYRDQB-JXMROGBWSA-N. The full InChI is InChI=1S/C21H22N4O5/c22-18(26)11-12-24-21(29)16-3-1-2-4-17(16)25-20(28)10-7-14-5-8-15(9-6-14)30-13-19(23)27/h1-10H,11-13H2,(H2,22,26)(H2,23,27)(H,24,29)(H,25,28)/b10-7+.
What are the key properties of 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide?
2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide has a molecular weight of 410.43 g/mol, XLogP of 0.81, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-[4-(2-amino-2-oxoethoxy)phenyl]prop-2-enoyl]amino]-N-(3-amino-3-oxopropyl)benzamide is sourced from PubChem (CID 56572105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).