4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline

C31H42N2O4 — CID 129185033

IUPAC4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCCc1cc(Cc2cc(C)c(N(CC3CO3)CC3CO3)c(CC)c2)cc(C)c1N(CC1CO1)CC1CO1
InChIInChI=1S/C31H42N2O4/c1-5-24-10-22(7-20(3)30(24)32(12-26-16-34-26)13-27-17-35-27)9-23-8-21(4)31(25(6-2)11-23)33(14-28-18-36-28)15-29-19-37-29/h7-8,10-11,26-29H,5-6,9,12-19H2,1-4H3
InChIKeyROQGHMXYBAWCFC-UHFFFAOYSA-N
MW506.69 g/mol
LogP4.23
Rot. Bonds14

About 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline

4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline (PubChem CID 129185033) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline.

Molecular Properties

Compound Name4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline
PubChem CID129185033
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline
SMILESCCc1cc(Cc2cc(C)c(N(CC3CO3)CC3CO3)c(CC)c2)cc(C)c1N(CC1CO1)CC1CO1
InChIInChI=1S/C31H42N2O4/c1-5-24-10-22(7-20(3)30(24)32(12-26-16-34-26)13-27-17-35-27)9-23-8-21(4)31(25(6-2)11-23)33(14-28-18-36-28)15-29-19-37-29/h7-8,10-11,26-29H,5-6,9,12-19H2,1-4H3
InChIKeyROQGHMXYBAWCFC-UHFFFAOYSA-N
XLogP4.23
TPSA56.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.69
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline?
The IUPAC name of 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline (CID 129185033) is 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline.
What is the SMILES notation for 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline?
The canonical SMILES for 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline is CCc1cc(Cc2cc(C)c(N(CC3CO3)CC3CO3)c(CC)c2)cc(C)c1N(CC1CO1)CC1CO1.
What is the InChIKey of 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline?
The InChIKey is ROQGHMXYBAWCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-5-24-10-22(7-20(3)30(24)32(12-26-16-34-26)13-27-17-35-27)9-23-8-21(4)31(25(6-2)11-23)33(14-28-18-36-28)15-29-19-37-29/h7-8,10-11,26-29H,5-6,9,12-19H2,1-4H3.
What are the key properties of 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline?
4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline has a molecular weight of 506.69 g/mol, XLogP of 4.23, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(oxiran-2-ylmethyl)amino]-3-ethyl-5-methylphenyl]methyl]-2-ethyl-6-methyl-N,N-bis(oxiran-2-ylmethyl)aniline is sourced from PubChem (CID 129185033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).