N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide

C21H34N4O4 — CID 145023747

IUPACN-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCN(CCN(CCCNC=O)C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C21H34N4O4/c1-16(2)19(27)23-10-8-12-25(21(29)18(5)6)14-13-24(20(28)17(3)4)11-7-9-22-15-26/h15H,1,3,5,7-14H2,2,4,6H3,(H,22,26)(H,23,27)
InChIKeyAVAPKNKFBIGFLD-UHFFFAOYSA-N
MW406.53 g/mol
LogP1.01
Rot. Bonds15

About N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide

N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide (PubChem CID 145023747) has the molecular formula C21H34N4O4 and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide
PubChem CID145023747
Molecular FormulaC21H34N4O4
Molecular Weight406.53 g/mol
Exact Mass406.26
IUPAC NameN-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)NCCCN(CCN(CCCNC=O)C(=O)C(=C)C)C(=O)C(=C)C
InChIInChI=1S/C21H34N4O4/c1-16(2)19(27)23-10-8-12-25(21(29)18(5)6)14-13-24(20(28)17(3)4)11-7-9-22-15-26/h15H,1,3,5,7-14H2,2,4,6H3,(H,22,26)(H,23,27)
InChIKeyAVAPKNKFBIGFLD-UHFFFAOYSA-N
XLogP1.01
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[2-[2-[3-methylbuta-1,3-dien-2-yl-[2-[2-methylprop-2-enoyl-[2-[2-methylprop-2-enoyl-[2-(2-methylprop-2-enoylamino)ethyl]amino]ethyl]amino]ethyl]amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide
CID 139439211
N-[3-[3-acetamidopropyl(methyl)amino]propyl]-2-methylprop-2-enamide
CID 87413302
N-[3-[acetyl(chloro)amino]propyl]-2-methylprop-2-enamide
CID 87932132
N-[3-(dimethylamino)propyl]-2-methylprop-2-enamide;prop-1-ene
CID 91268844
2-methyl-N-[3-[4-[(6-methyl-5-oxohept-6-enyl)-(2-methylprop-2-enoyl)amino]butyl-(2-methylprop-2-enoyl)amino]propyl]prop-2-enamide;2-methyl-N-(5-methyl-4-oxohex-5-enyl)-N-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide;2-methyl-N-[2-[2-[2-[2-[(5-methyl-4-oxohex-5-enyl)-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]ethyl]prop-2-enamide;N-[3-[4-[5-oxohept-6-enyl(prop-2-enoyl)amino]butyl-prop-2-enoylamino]propyl]prop-2-enamide;N-(4-oxohex-5-enyl)-N-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide;N-[2-[2-[2-[2-[4-oxohex-5-enyl(prop-2-enoyl)amino]ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
CID 161490097
N-icosyl-2-methylprop-2-enamide
CID 22336363
2-methyl-N-[3-(pentylamino)propyl]prop-2-enamide
CID 87504173
2-methyl-N-[6-(propylamino)hexyl]prop-2-enamide
CID 18464100
N-(3-formamidopropyl)-N'-prop-2-enyloxamide
CID 108526430
2-methyl-N-[3-[propyl(silyl)amino]propyl]prop-2-enamide
CID 173204091
4-[methyl-[4-(2-methylprop-2-enoylamino)butyl]amino]butane-1-sulfonic acid
CID 170161162
N-(8-aminooctyl)-2-methylprop-2-enamide
CID 86094836

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide?
The IUPAC name of N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide (CID 145023747) is N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCCCN(CCN(CCCNC=O)C(=O)C(=C)C)C(=O)C(=C)C.
What is the InChIKey of N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide?
The InChIKey is AVAPKNKFBIGFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O4/c1-16(2)19(27)23-10-8-12-25(21(29)18(5)6)14-13-24(20(28)17(3)4)11-7-9-22-15-26/h15H,1,3,5,7-14H2,2,4,6H3,(H,22,26)(H,23,27).
What are the key properties of N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide?
N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide has a molecular weight of 406.53 g/mol, XLogP of 1.01, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[3-formamidopropyl(2-methylprop-2-enoyl)amino]ethyl-(2-methylprop-2-enoyl)amino]propyl]-2-methylprop-2-enamide is sourced from PubChem (CID 145023747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).