(E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide

C27H21NO2 — CID 102572999

IUPAC(E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide
SMILESCN(OCc1ccc2ccc3cccc4ccc1c2c34)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H21NO2/c1-28(25(29)17-10-19-6-3-2-4-7-19)30-18-23-14-13-22-12-11-20-8-5-9-21-15-16-24(23)27(22)26(20)21/h2-17H,18H2,1H3/b17-10+
InChIKeyKCHAQCSIEFNTDH-LICLKQGHSA-N
MW391.47 g/mol
LogP6.19
Rot. Bonds5

About (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide

(E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide (PubChem CID 102572999) has the molecular formula C27H21NO2 and a molecular weight of 391.47 g/mol. Its IUPAC name is (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide
PubChem CID102572999
Molecular FormulaC27H21NO2
Molecular Weight391.47 g/mol
Exact Mass391.16
IUPAC Name(E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide
SMILESCN(OCc1ccc2ccc3cccc4ccc1c2c34)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C27H21NO2/c1-28(25(29)17-10-19-6-3-2-4-7-19)30-18-23-14-13-22-12-11-20-8-5-9-21-15-16-24(23)27(22)26(20)21/h2-17H,18H2,1H3/b17-10+
InChIKeyKCHAQCSIEFNTDH-LICLKQGHSA-N
XLogP6.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.47
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide?
The IUPAC name of (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide (CID 102572999) is (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide.
What is the SMILES notation for (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide?
The canonical SMILES for (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide is CN(OCc1ccc2ccc3cccc4ccc1c2c34)C(=O)/C=C/c1ccccc1.
What is the InChIKey of (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide?
The InChIKey is KCHAQCSIEFNTDH-LICLKQGHSA-N. The full InChI is InChI=1S/C27H21NO2/c1-28(25(29)17-10-19-6-3-2-4-7-19)30-18-23-14-13-22-12-11-20-8-5-9-21-15-16-24(23)27(22)26(20)21/h2-17H,18H2,1H3/b17-10+.
What are the key properties of (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide?
(E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide has a molecular weight of 391.47 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-phenyl-N-(pyren-1-ylmethoxy)prop-2-enamide is sourced from PubChem (CID 102572999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).