N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide

C19H31N3O4 — CID 170841416

IUPACN-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide
SMILESC=CC(=O)NCCCC(CC)(CCCNC(=O)C=C)OCNC(=O)C=C
InChIInChI=1S/C19H31N3O4/c1-5-16(23)20-13-9-11-19(8-4,26-15-22-18(25)7-3)12-10-14-21-17(24)6-2/h5-7H,1-3,8-15H2,4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyVRNMEMRLQPUTNX-UHFFFAOYSA-N
MW365.47 g/mol
LogP1.58
Rot. Bonds15

About N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide

N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide (PubChem CID 170841416) has the molecular formula C19H31N3O4 and a molecular weight of 365.47 g/mol. Its IUPAC name is N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide
PubChem CID170841416
Molecular FormulaC19H31N3O4
Molecular Weight365.47 g/mol
Exact Mass365.23
IUPAC NameN-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide
SMILESC=CC(=O)NCCCC(CC)(CCCNC(=O)C=C)OCNC(=O)C=C
InChIInChI=1S/C19H31N3O4/c1-5-16(23)20-13-9-11-19(8-4,26-15-22-18(25)7-3)12-10-14-21-17(24)6-2/h5-7H,1-3,8-15H2,4H3,(H,20,23)(H,21,24)(H,22,25)
InChIKeyVRNMEMRLQPUTNX-UHFFFAOYSA-N
XLogP1.58
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide?
The IUPAC name of N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide (CID 170841416) is N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide.
What is the SMILES notation for N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide?
The canonical SMILES for N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide is C=CC(=O)NCCCC(CC)(CCCNC(=O)C=C)OCNC(=O)C=C.
What is the InChIKey of N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide?
The InChIKey is VRNMEMRLQPUTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O4/c1-5-16(23)20-13-9-11-19(8-4,26-15-22-18(25)7-3)12-10-14-21-17(24)6-2/h5-7H,1-3,8-15H2,4H3,(H,20,23)(H,21,24)(H,22,25).
What are the key properties of N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide?
N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide has a molecular weight of 365.47 g/mol, XLogP of 1.58, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-ethyl-7-(prop-2-enoylamino)-4-[(prop-2-enoylamino)methoxy]heptyl]prop-2-enamide is sourced from PubChem (CID 170841416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).