N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide

C19H28N4O3 — CID 130311707

IUPACN-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
SMILESC=CC(=C)NCCN(CCN(CCNC(=O)C=C)C(=O)C=C)C(=O)C=C
InChIInChI=1S/C19H28N4O3/c1-6-16(5)20-10-12-22(18(25)8-3)14-15-23(19(26)9-4)13-11-21-17(24)7-2/h6-9,20H,1-5,10-15H2,(H,21,24)
InChIKeyBHPYJDIXIIIUGP-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.61
Rot. Bonds14

About N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide

N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide (PubChem CID 130311707) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
PubChem CID130311707
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC NameN-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide
SMILESC=CC(=C)NCCN(CCN(CCNC(=O)C=C)C(=O)C=C)C(=O)C=C
InChIInChI=1S/C19H28N4O3/c1-6-16(5)20-10-12-22(18(25)8-3)14-15-23(19(26)9-4)13-11-21-17(24)7-2/h6-9,20H,1-5,10-15H2,(H,21,24)
InChIKeyBHPYJDIXIIIUGP-UHFFFAOYSA-N
XLogP0.61
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
The IUPAC name of N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide (CID 130311707) is N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide.
What is the SMILES notation for N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
The canonical SMILES for N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide is C=CC(=C)NCCN(CCN(CCNC(=O)C=C)C(=O)C=C)C(=O)C=C.
What is the InChIKey of N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
The InChIKey is BHPYJDIXIIIUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-6-16(5)20-10-12-22(18(25)8-3)14-15-23(19(26)9-4)13-11-21-17(24)7-2/h6-9,20H,1-5,10-15H2,(H,21,24).
What are the key properties of N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide?
N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide has a molecular weight of 360.46 g/mol, XLogP of 0.61, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-(buta-1,3-dien-2-ylamino)ethyl-prop-2-enoylamino]ethyl-prop-2-enoylamino]ethyl]prop-2-enamide is sourced from PubChem (CID 130311707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).