N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

C37H36N4O6 — CID 139228873

IUPACN-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCCNC(=O)/C(=C\c1ccccc1OC)NC(=O)c1ccccc1
InChIInChI=1S/C37H36N4O6/c1-46-32-20-11-9-18-28(32)24-30(40-34(42)26-14-5-3-6-15-26)36(44)38-22-13-23-39-37(45)31(25-29-19-10-12-21-33(29)47-2)41-35(43)27-16-7-4-8-17-27/h3-12,14-21,24-25H,13,22-23H2,1-2H3,(H,38,44)(H,39,45)(H,40,42)(H,41,43)/b30-24+,31-25+
InChIKeySZGBKIPNZFPCMF-AMLXCYGQSA-N
MW632.72 g/mol
LogP4.57
Rot. Bonds14

About N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 139228873) has the molecular formula C37H36N4O6 and a molecular weight of 632.72 g/mol. Its IUPAC name is N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID139228873
Molecular FormulaC37H36N4O6
Molecular Weight632.72 g/mol
Exact Mass632.26
IUPAC NameN-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCCNC(=O)/C(=C\c1ccccc1OC)NC(=O)c1ccccc1
InChIInChI=1S/C37H36N4O6/c1-46-32-20-11-9-18-28(32)24-30(40-34(42)26-14-5-3-6-15-26)36(44)38-22-13-23-39-37(45)31(25-29-19-10-12-21-33(29)47-2)41-35(43)27-16-7-4-8-17-27/h3-12,14-21,24-25H,13,22-23H2,1-2H3,(H,38,44)(H,39,45)(H,40,42)(H,41,43)/b30-24+,31-25+
InChIKeySZGBKIPNZFPCMF-AMLXCYGQSA-N
XLogP4.57
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.72
LogP ≤ 54.57
H-Bond Donors ≤ 54
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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 139228873) is N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccccc1/C=C(/NC(=O)c1ccccc1)C(=O)NCCCNC(=O)/C(=C\c1ccccc1OC)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is SZGBKIPNZFPCMF-AMLXCYGQSA-N. The full InChI is InChI=1S/C37H36N4O6/c1-46-32-20-11-9-18-28(32)24-30(40-34(42)26-14-5-3-6-15-26)36(44)38-22-13-23-39-37(45)31(25-29-19-10-12-21-33(29)47-2)41-35(43)27-16-7-4-8-17-27/h3-12,14-21,24-25H,13,22-23H2,1-2H3,(H,38,44)(H,39,45)(H,40,42)(H,41,43)/b30-24+,31-25+.
What are the key properties of N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 632.72 g/mol, XLogP of 4.57, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[3-[[(E)-2-benzamido-3-(2-methoxyphenyl)prop-2-enoyl]amino]propylamino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 139228873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).