(Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal

C26H27N3O3 — CID 142153304

IUPAC(Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal
SMILESCc1cc(C(=O)N2CCOCC2)c(/C=C(\C=O)c2c(N)cccc2-c2ccccc2C)[nH]1
InChIInChI=1S/C26H27N3O3/c1-17-6-3-4-7-20(17)21-8-5-9-23(27)25(21)19(16-30)15-24-22(14-18(2)28-24)26(31)29-10-12-32-13-11-29/h3-9,14-16,28H,10-13,27H2,1-2H3/b19-15+
InChIKeyWURCQZHMTKNTCY-XDJHFCHBSA-N
MW429.52 g/mol
LogP4.09
Rot. Bonds5

About (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal

(Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal (PubChem CID 142153304) has the molecular formula C26H27N3O3 and a molecular weight of 429.52 g/mol. Its IUPAC name is (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal.

Molecular Properties

Compound Name(Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal
PubChem CID142153304
Molecular FormulaC26H27N3O3
Molecular Weight429.52 g/mol
Exact Mass429.21
IUPAC Name(Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal
SMILESCc1cc(C(=O)N2CCOCC2)c(/C=C(\C=O)c2c(N)cccc2-c2ccccc2C)[nH]1
InChIInChI=1S/C26H27N3O3/c1-17-6-3-4-7-20(17)21-8-5-9-23(27)25(21)19(16-30)15-24-22(14-18(2)28-24)26(31)29-10-12-32-13-11-29/h3-9,14-16,28H,10-13,27H2,1-2H3/b19-15+
InChIKeyWURCQZHMTKNTCY-XDJHFCHBSA-N
XLogP4.09
TPSA88.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal?
The IUPAC name of (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal (CID 142153304) is (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal.
What is the SMILES notation for (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal?
The canonical SMILES for (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal is Cc1cc(C(=O)N2CCOCC2)c(/C=C(\C=O)c2c(N)cccc2-c2ccccc2C)[nH]1.
What is the InChIKey of (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal?
The InChIKey is WURCQZHMTKNTCY-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H27N3O3/c1-17-6-3-4-7-20(17)21-8-5-9-23(27)25(21)19(16-30)15-24-22(14-18(2)28-24)26(31)29-10-12-32-13-11-29/h3-9,14-16,28H,10-13,27H2,1-2H3/b19-15+.
What are the key properties of (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal?
(Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal has a molecular weight of 429.52 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[2-amino-6-(2-methylphenyl)phenyl]-3-[5-methyl-3-(morpholine-4-carbonyl)-1H-pyrrol-2-yl]prop-2-enal is sourced from PubChem (CID 142153304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).