(4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine

C29H36N2 — CID 102432198

IUPAC(4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine
SMILESCC(C)c1cccc(C(C)C)c1N1C[C@H](Cc2ccccc2)N(Cc2ccccc2)C1
InChIInChI=1S/C29H36N2/c1-22(2)27-16-11-17-28(23(3)4)29(27)31-20-26(18-24-12-7-5-8-13-24)30(21-31)19-25-14-9-6-10-15-25/h5-17,22-23,26H,18-21H2,1-4H3/t26-/m0/s1
InChIKeyWTYPWAAKXYISHO-SANMLTNESA-N
MW412.62 g/mol
LogP6.82
Rot. Bonds7

About (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine

(4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine (PubChem CID 102432198) has the molecular formula C29H36N2 and a molecular weight of 412.62 g/mol. Its IUPAC name is (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine.

Molecular Properties

Compound Name(4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine
PubChem CID102432198
Molecular FormulaC29H36N2
Molecular Weight412.62 g/mol
Exact Mass412.29
IUPAC Name(4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine
SMILESCC(C)c1cccc(C(C)C)c1N1C[C@H](Cc2ccccc2)N(Cc2ccccc2)C1
InChIInChI=1S/C29H36N2/c1-22(2)27-16-11-17-28(23(3)4)29(27)31-20-26(18-24-12-7-5-8-13-24)30(21-31)19-25-14-9-6-10-15-25/h5-17,22-23,26H,18-21H2,1-4H3/t26-/m0/s1
InChIKeyWTYPWAAKXYISHO-SANMLTNESA-N
XLogP6.82
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.62
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine?
The IUPAC name of (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine (CID 102432198) is (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine.
What is the SMILES notation for (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine?
The canonical SMILES for (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine is CC(C)c1cccc(C(C)C)c1N1C[C@H](Cc2ccccc2)N(Cc2ccccc2)C1.
What is the InChIKey of (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine?
The InChIKey is WTYPWAAKXYISHO-SANMLTNESA-N. The full InChI is InChI=1S/C29H36N2/c1-22(2)27-16-11-17-28(23(3)4)29(27)31-20-26(18-24-12-7-5-8-13-24)30(21-31)19-25-14-9-6-10-15-25/h5-17,22-23,26H,18-21H2,1-4H3/t26-/m0/s1.
What are the key properties of (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine?
(4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine has a molecular weight of 412.62 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4-dibenzyl-1-[2,6-di(propan-2-yl)phenyl]imidazolidine is sourced from PubChem (CID 102432198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).