N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline

C30H30Cl2N2O — CID 164775955

IUPACN,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline
SMILESCOc1ncc(Cc2c(Cl)cc(N(Cc3ccccc3)Cc3ccccc3)cc2Cl)cc1C(C)C
InChIInChI=1S/C30H30Cl2N2O/c1-21(2)26-14-24(18-33-30(26)35-3)15-27-28(31)16-25(17-29(27)32)34(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-14,16-18,21H,15,19-20H2,1-3H3
InChIKeySGPATXXGZYYBTD-UHFFFAOYSA-N
MW505.49 g/mol
LogP8.32
Rot. Bonds9

About N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline

N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline (PubChem CID 164775955) has the molecular formula C30H30Cl2N2O and a molecular weight of 505.49 g/mol. Its IUPAC name is N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline.

Molecular Properties

Compound NameN,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline
PubChem CID164775955
Molecular FormulaC30H30Cl2N2O
Molecular Weight505.49 g/mol
Exact Mass504.17
IUPAC NameN,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline
SMILESCOc1ncc(Cc2c(Cl)cc(N(Cc3ccccc3)Cc3ccccc3)cc2Cl)cc1C(C)C
InChIInChI=1S/C30H30Cl2N2O/c1-21(2)26-14-24(18-33-30(26)35-3)15-27-28(31)16-25(17-29(27)32)34(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-14,16-18,21H,15,19-20H2,1-3H3
InChIKeySGPATXXGZYYBTD-UHFFFAOYSA-N
XLogP8.32
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline?
The IUPAC name of N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline (CID 164775955) is N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline.
What is the SMILES notation for N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline?
The canonical SMILES for N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline is COc1ncc(Cc2c(Cl)cc(N(Cc3ccccc3)Cc3ccccc3)cc2Cl)cc1C(C)C.
What is the InChIKey of N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline?
The InChIKey is SGPATXXGZYYBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2N2O/c1-21(2)26-14-24(18-33-30(26)35-3)15-27-28(31)16-25(17-29(27)32)34(19-22-10-6-4-7-11-22)20-23-12-8-5-9-13-23/h4-14,16-18,21H,15,19-20H2,1-3H3.
What are the key properties of N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline?
N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline has a molecular weight of 505.49 g/mol, XLogP of 8.32, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-3,5-dichloro-4-[(6-methoxy-5-propan-2-yl-3-pyridinyl)methyl]aniline is sourced from PubChem (CID 164775955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).