(2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal

C29H35N3O2 — CID 139535886

IUPAC(2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal
SMILESCc1ccc(CCNc2ccccc2N[C@H](C=O)C(c2ccc(C)cc2)N2CC(CO)C2)cc1
InChIInChI=1S/C29H35N3O2/c1-21-7-11-23(12-8-21)15-16-30-26-5-3-4-6-27(26)31-28(20-34)29(32-17-24(18-32)19-33)25-13-9-22(2)10-14-25/h3-14,20,24,28-31,33H,15-19H2,1-2H3/t28-,29?/m1/s1
InChIKeyKQDVYNNRDKHFOH-FICMROCWSA-N
MW457.62 g/mol
LogP4.60
Rot. Bonds11

About (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal

(2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal (PubChem CID 139535886) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal.

Molecular Properties

Compound Name(2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal
PubChem CID139535886
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name(2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal
SMILESCc1ccc(CCNc2ccccc2N[C@H](C=O)C(c2ccc(C)cc2)N2CC(CO)C2)cc1
InChIInChI=1S/C29H35N3O2/c1-21-7-11-23(12-8-21)15-16-30-26-5-3-4-6-27(26)31-28(20-34)29(32-17-24(18-32)19-33)25-13-9-22(2)10-14-25/h3-14,20,24,28-31,33H,15-19H2,1-2H3/t28-,29?/m1/s1
InChIKeyKQDVYNNRDKHFOH-FICMROCWSA-N
XLogP4.60
TPSA64.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal?
The IUPAC name of (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal (CID 139535886) is (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal.
What is the SMILES notation for (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal?
The canonical SMILES for (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal is Cc1ccc(CCNc2ccccc2N[C@H](C=O)C(c2ccc(C)cc2)N2CC(CO)C2)cc1.
What is the InChIKey of (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal?
The InChIKey is KQDVYNNRDKHFOH-FICMROCWSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-21-7-11-23(12-8-21)15-16-30-26-5-3-4-6-27(26)31-28(20-34)29(32-17-24(18-32)19-33)25-13-9-22(2)10-14-25/h3-14,20,24,28-31,33H,15-19H2,1-2H3/t28-,29?/m1/s1.
What are the key properties of (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal?
(2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal has a molecular weight of 457.62 g/mol, XLogP of 4.60, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(hydroxymethyl)azetidin-1-yl]-3-(4-methylphenyl)-2-[2-[2-(4-methylphenyl)ethylamino]anilino]propanal is sourced from PubChem (CID 139535886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).