N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide

C18H28N4O3 — CID 155201474

IUPACN-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCC(CNC(=O)C=C)(CNC(=O)C=C)CNC(C)C=C
InChIInChI=1S/C18H28N4O3/c1-6-14(5)19-10-18(11-20-15(23)7-2,12-21-16(24)8-3)13-22-17(25)9-4/h6-9,14,19H,1-4,10-13H2,5H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyDLTOWDHCHXCYBU-UHFFFAOYSA-N
MW348.45 g/mol
LogP0.04
Rot. Bonds13

About N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide

N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide (PubChem CID 155201474) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide
PubChem CID155201474
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC NameN-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide
SMILESC=CC(=O)NCC(CNC(=O)C=C)(CNC(=O)C=C)CNC(C)C=C
InChIInChI=1S/C18H28N4O3/c1-6-14(5)19-10-18(11-20-15(23)7-2,12-21-16(24)8-3)13-22-17(25)9-4/h6-9,14,19H,1-4,10-13H2,5H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyDLTOWDHCHXCYBU-UHFFFAOYSA-N
XLogP0.04
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 50.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide?
The IUPAC name of N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide (CID 155201474) is N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide.
What is the SMILES notation for N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide?
The canonical SMILES for N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide is C=CC(=O)NCC(CNC(=O)C=C)(CNC(=O)C=C)CNC(C)C=C.
What is the InChIKey of N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide?
The InChIKey is DLTOWDHCHXCYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-6-14(5)19-10-18(11-20-15(23)7-2,12-21-16(24)8-3)13-22-17(25)9-4/h6-9,14,19H,1-4,10-13H2,5H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide?
N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide has a molecular weight of 348.45 g/mol, XLogP of 0.04, 13 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(but-3-en-2-ylamino)methyl]-3-(prop-2-enoylamino)-2-[(prop-2-enoylamino)methyl]propyl]prop-2-enamide is sourced from PubChem (CID 155201474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).