1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane

C34H44N4O2 — CID 142437115

IUPAC1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane
SMILESCC.COc1ccc(NC(=O)N(CC(C)CN(C)C)C[C@@H]2NC[C@@H]2c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C32H38N4O2.C2H6/c1-24(21-35(2)3)22-36(32(37)34-28-16-18-29(38-4)19-17-28)23-31-30(20-33-31)27-14-12-26(13-15-27)11-10-25-8-6-5-7-9-25;1-2/h5-9,12-19,24,30-31,33H,20-23H2,1-4H3,(H,34,37);1-2H3/t24?,30-,31+;/m1./s1
InChIKeyPDFDSLMBTKOIDL-ZCJLRSBWSA-N
MW540.75 g/mol
LogP5.91
Rot. Bonds9

About 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane

1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane (PubChem CID 142437115) has the molecular formula C34H44N4O2 and a molecular weight of 540.75 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane.

Molecular Properties

Compound Name1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane
PubChem CID142437115
Molecular FormulaC34H44N4O2
Molecular Weight540.75 g/mol
Exact Mass540.35
IUPAC Name1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane
SMILESCC.COc1ccc(NC(=O)N(CC(C)CN(C)C)C[C@@H]2NC[C@@H]2c2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C32H38N4O2.C2H6/c1-24(21-35(2)3)22-36(32(37)34-28-16-18-29(38-4)19-17-28)23-31-30(20-33-31)27-14-12-26(13-15-27)11-10-25-8-6-5-7-9-25;1-2/h5-9,12-19,24,30-31,33H,20-23H2,1-4H3,(H,34,37);1-2H3/t24?,30-,31+;/m1./s1
InChIKeyPDFDSLMBTKOIDL-ZCJLRSBWSA-N
XLogP5.91
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.75
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane?
The IUPAC name of 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane (CID 142437115) is 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane.
What is the SMILES notation for 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane?
The canonical SMILES for 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane is CC.COc1ccc(NC(=O)N(CC(C)CN(C)C)C[C@@H]2NC[C@@H]2c2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane?
The InChIKey is PDFDSLMBTKOIDL-ZCJLRSBWSA-N. The full InChI is InChI=1S/C32H38N4O2.C2H6/c1-24(21-35(2)3)22-36(32(37)34-28-16-18-29(38-4)19-17-28)23-31-30(20-33-31)27-14-12-26(13-15-27)11-10-25-8-6-5-7-9-25;1-2/h5-9,12-19,24,30-31,33H,20-23H2,1-4H3,(H,34,37);1-2H3/t24?,30-,31+;/m1./s1.
What are the key properties of 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane?
1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane has a molecular weight of 540.75 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)-2-methylpropyl]-3-(4-methoxyphenyl)-1-[[(2R,3S)-3-[4-(2-phenylethynyl)phenyl]azetidin-2-yl]methyl]urea;ethane is sourced from PubChem (CID 142437115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).