4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline

C36H51N3O — CID 144813879

IUPAC4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(c2ccc(N(C)CCCCC3CO3)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1
InChIInChI=1S/C36H51N3O/c1-8-38(9-2)31-19-21-34(27(5)24-31)36(35-22-20-32(25-28(35)6)39(10-3)11-4)29-15-17-30(18-16-29)37(7)23-13-12-14-33-26-40-33/h15-22,24-25,33,36H,8-14,23,26H2,1-7H3
InChIKeyDMDCQRJNBSBDCY-UHFFFAOYSA-N
MW541.82 g/mol
LogP8.18
Rot. Bonds15

About 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline

4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline (PubChem CID 144813879) has the molecular formula C36H51N3O and a molecular weight of 541.82 g/mol. Its IUPAC name is 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline.

Molecular Properties

Compound Name4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline
PubChem CID144813879
Molecular FormulaC36H51N3O
Molecular Weight541.82 g/mol
Exact Mass541.40
IUPAC Name4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline
SMILESCCN(CC)c1ccc(C(c2ccc(N(C)CCCCC3CO3)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1
InChIInChI=1S/C36H51N3O/c1-8-38(9-2)31-19-21-34(27(5)24-31)36(35-22-20-32(25-28(35)6)39(10-3)11-4)29-15-17-30(18-16-29)37(7)23-13-12-14-33-26-40-33/h15-22,24-25,33,36H,8-14,23,26H2,1-7H3
InChIKeyDMDCQRJNBSBDCY-UHFFFAOYSA-N
XLogP8.18
TPSA22.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.82
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline?
The IUPAC name of 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline (CID 144813879) is 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline.
What is the SMILES notation for 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline?
The canonical SMILES for 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline is CCN(CC)c1ccc(C(c2ccc(N(C)CCCCC3CO3)cc2)c2ccc(N(CC)CC)cc2C)c(C)c1.
What is the InChIKey of 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline?
The InChIKey is DMDCQRJNBSBDCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N3O/c1-8-38(9-2)31-19-21-34(27(5)24-31)36(35-22-20-32(25-28(35)6)39(10-3)11-4)29-15-17-30(18-16-29)37(7)23-13-12-14-33-26-40-33/h15-22,24-25,33,36H,8-14,23,26H2,1-7H3.
What are the key properties of 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline?
4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline has a molecular weight of 541.82 g/mol, XLogP of 8.18, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(diethylamino)-2-methylphenyl]-[4-[methyl-[4-(oxiran-2-yl)butyl]amino]phenyl]methyl]-N,N-diethyl-3-methylaniline is sourced from PubChem (CID 144813879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).