N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide

C29H36N2O2 — CID 139806920

IUPACN-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
SMILESCOc1ccc(CN(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O2/c1-21(2)26-12-9-13-27(22(3)4)29(26)30-28(32)18-19-31(24-10-7-6-8-11-24)20-23-14-16-25(33-5)17-15-23/h6-17,21-22H,18-20H2,1-5H3,(H,30,32)
InChIKeyYZUJIHDRBYVJIY-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.98
Rot. Bonds10

About N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide

N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide (PubChem CID 139806920) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide.

Molecular Properties

Compound NameN-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
PubChem CID139806920
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC NameN-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide
SMILESCOc1ccc(CN(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1
InChIInChI=1S/C29H36N2O2/c1-21(2)26-12-9-13-27(22(3)4)29(26)30-28(32)18-19-31(24-10-7-6-8-11-24)20-23-14-16-25(33-5)17-15-23/h6-17,21-22H,18-20H2,1-5H3,(H,30,32)
InChIKeyYZUJIHDRBYVJIY-UHFFFAOYSA-N
XLogP6.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-3-[(4-methoxyphenyl)methylamino]propanamide
CID 109022544
3-(N-ethylanilino)-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 109036517
N-[2,6-di(propan-2-yl)phenyl]-N'-[(4-methoxyphenyl)methyl]-N'-pyridin-2-ylpropanediamide
CID 11385625
3-[2,6-di(propan-2-yl)anilino]-N-(4-methoxyphenyl)propanamide
CID 109039645
N-[2,6-di(propan-2-yl)phenyl]-3-(N-(4-prop-2-enylphenyl)sulfonylanilino)propanamide
CID 139806986
1-[(4-methoxyphenyl)methyl]-1-methyl-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 86987050
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]anilino]propanamide
CID 139806971
3-[3-methoxy-N-[(4-methylphenyl)methyl]anilino]propanoic acid
CID 82317360
3-(N-(4-aminophenyl)sulfonylanilino)-N-[2,6-di(propan-2-yl)phenyl]propanamide
CID 139806946
3-[2,6-di(propan-2-yl)phenyl]-1-(4-methylphenyl)-1-[(4-phenoxyphenyl)methyl]urea
CID 154535457
2-[benzyl(ethyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 8541792
N'-benzyl-N-[2,6-di(propan-2-yl)phenyl]-N'-propan-2-ylpropanediamide
CID 11223159

Frequently Asked Questions

What is the IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide?
The IUPAC name of N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide (CID 139806920) is N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide.
What is the SMILES notation for N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide?
The canonical SMILES for N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide is COc1ccc(CN(CCC(=O)Nc2c(C(C)C)cccc2C(C)C)c2ccccc2)cc1.
What is the InChIKey of N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide?
The InChIKey is YZUJIHDRBYVJIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-21(2)26-12-9-13-27(22(3)4)29(26)30-28(32)18-19-31(24-10-7-6-8-11-24)20-23-14-16-25(33-5)17-15-23/h6-17,21-22H,18-20H2,1-5H3,(H,30,32).
What are the key properties of N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide?
N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide has a molecular weight of 444.62 g/mol, XLogP of 6.98, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-di(propan-2-yl)phenyl]-3-[N-[(4-methoxyphenyl)methyl]anilino]propanamide is sourced from PubChem (CID 139806920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).