2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide

C19H22N4O6 — CID 54474529

IUPAC2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide
SMILESC=CC(=O)NCNC(=O)C(CN(C(=O)C=C)C(=O)C=C)N(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C19H22N4O6/c1-6-14(24)20-12-21-19(29)13(23(17(27)9-4)18(28)10-5)11-22(15(25)7-2)16(26)8-3/h6-10,13H,1-5,11-12H2,(H,20,24)(H,21,29)
InChIKeyXKPPJEJYWPWZRW-UHFFFAOYSA-N
MW402.41 g/mol
LogP-0.81
Rot. Bonds11

About 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide

2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide (PubChem CID 54474529) has the molecular formula C19H22N4O6 and a molecular weight of 402.41 g/mol. Its IUPAC name is 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide.

Molecular Properties

Compound Name2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide
PubChem CID54474529
Molecular FormulaC19H22N4O6
Molecular Weight402.41 g/mol
Exact Mass402.15
IUPAC Name2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide
SMILESC=CC(=O)NCNC(=O)C(CN(C(=O)C=C)C(=O)C=C)N(C(=O)C=C)C(=O)C=C
InChIInChI=1S/C19H22N4O6/c1-6-14(24)20-12-21-19(29)13(23(17(27)9-4)18(28)10-5)11-22(15(25)7-2)16(26)8-3/h6-10,13H,1-5,11-12H2,(H,20,24)(H,21,29)
InChIKeyXKPPJEJYWPWZRW-UHFFFAOYSA-N
XLogP-0.81
TPSA132.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide?
The IUPAC name of 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide (CID 54474529) is 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide.
What is the SMILES notation for 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide?
The canonical SMILES for 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide is C=CC(=O)NCNC(=O)C(CN(C(=O)C=C)C(=O)C=C)N(C(=O)C=C)C(=O)C=C.
What is the InChIKey of 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide?
The InChIKey is XKPPJEJYWPWZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O6/c1-6-14(24)20-12-21-19(29)13(23(17(27)9-4)18(28)10-5)11-22(15(25)7-2)16(26)8-3/h6-10,13H,1-5,11-12H2,(H,20,24)(H,21,29).
What are the key properties of 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide?
2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide has a molecular weight of 402.41 g/mol, XLogP of -0.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[di(prop-2-enoyl)amino]-N-[(prop-2-enoylamino)methyl]propanamide is sourced from PubChem (CID 54474529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).