[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide

C32H45Cl2N4O2- — CID 138403870

IUPAC[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide
SMILESCCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(Cl)cc2Cl)[N-]CCC(CCC)C2CNCN2)C1
InChIInChI=1S/C32H45Cl2N4O2/c1-4-6-16-40-32(27-11-8-7-10-23(27)3)20-38(21-32)31(39)29(17-25-12-13-26(33)18-28(25)34)36-15-14-24(9-5-2)30-19-35-22-37-30/h7-8,10-13,18,24,29-30,35,37H,4-6,9,14-17,19-22H2,1-3H3/q-1
InChIKeyAUZZLQVUQCSMTF-UHFFFAOYSA-N
MW588.64 g/mol
LogP6.47
Rot. Bonds15

About [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide

[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide (PubChem CID 138403870) has the molecular formula C32H45Cl2N4O2- and a molecular weight of 588.64 g/mol. Its IUPAC name is [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide.

Molecular Properties

Compound Name[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide
PubChem CID138403870
Molecular FormulaC32H45Cl2N4O2-
Molecular Weight588.64 g/mol
Exact Mass587.29
IUPAC Name[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide
SMILESCCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(Cl)cc2Cl)[N-]CCC(CCC)C2CNCN2)C1
InChIInChI=1S/C32H45Cl2N4O2/c1-4-6-16-40-32(27-11-8-7-10-23(27)3)20-38(21-32)31(39)29(17-25-12-13-26(33)18-28(25)34)36-15-14-24(9-5-2)30-19-35-22-37-30/h7-8,10-13,18,24,29-30,35,37H,4-6,9,14-17,19-22H2,1-3H3/q-1
InChIKeyAUZZLQVUQCSMTF-UHFFFAOYSA-N
XLogP6.47
TPSA67.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.64
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide?
The IUPAC name of [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide (CID 138403870) is [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide.
What is the SMILES notation for [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide?
The canonical SMILES for [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide is CCCCOC1(c2ccccc2C)CN(C(=O)C(Cc2ccc(Cl)cc2Cl)[N-]CCC(CCC)C2CNCN2)C1.
What is the InChIKey of [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide?
The InChIKey is AUZZLQVUQCSMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H45Cl2N4O2/c1-4-6-16-40-32(27-11-8-7-10-23(27)3)20-38(21-32)31(39)29(17-25-12-13-26(33)18-28(25)34)36-15-14-24(9-5-2)30-19-35-22-37-30/h7-8,10-13,18,24,29-30,35,37H,4-6,9,14-17,19-22H2,1-3H3/q-1.
What are the key properties of [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide?
[1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide has a molecular weight of 588.64 g/mol, XLogP of 6.47, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-butoxy-3-(2-methylphenyl)azetidin-1-yl]-3-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(3-imidazolidin-4-ylhexyl)azanide is sourced from PubChem (CID 138403870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).