2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid

C22H28N2O4 — CID 122072946

IUPAC2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CNCC(CC(C)C)C(=O)O)c2)cc1
InChIInChI=1S/C22H28N2O4/c1-15(2)11-18(22(26)27)14-23-13-16-5-4-6-19(12-16)24-21(25)17-7-9-20(28-3)10-8-17/h4-10,12,15,18,23H,11,13-14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyXYKYZCNLBVGXHT-UHFFFAOYSA-N
MW384.48 g/mol
LogP3.78
Rot. Bonds10

About 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid

2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid (PubChem CID 122072946) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid
PubChem CID122072946
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid
SMILESCOc1ccc(C(=O)Nc2cccc(CNCC(CC(C)C)C(=O)O)c2)cc1
InChIInChI=1S/C22H28N2O4/c1-15(2)11-18(22(26)27)14-23-13-16-5-4-6-19(12-16)24-21(25)17-7-9-20(28-3)10-8-17/h4-10,12,15,18,23H,11,13-14H2,1-3H3,(H,24,25)(H,26,27)
InChIKeyXYKYZCNLBVGXHT-UHFFFAOYSA-N
XLogP3.78
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(3-ethoxyphenyl)methylamino]methyl]-4-methylpentanoic acid
CID 122073056
N-[3-[[(4-hydroxy-3-methylbutan-2-yl)amino]methyl]phenyl]-4-methoxybenzamide
CID 111448623
N-[3-[[(1-hydroxy-2-methylpropan-2-yl)amino]methyl]phenyl]-4-methoxybenzamide
CID 111112630
N-[3-[(1-hydroxypentan-3-ylamino)methyl]phenyl]-4-methoxybenzamide
CID 111449202
4-methoxy-N-[3-[2-[1-phenylethyl(propyl)amino]propyl]phenyl]benzamide
CID 18353135
1-N-benzyl-4-N-(3-methoxyphenyl)benzene-1,4-dicarboxamide
CID 109046735
N-[3-(ethylaminomethyl)phenyl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 119438264
N-[3-[[2-(4-methoxyphenyl)sulfanylpropanoylamino]methyl]phenyl]pyridine-4-carboxamide
CID 55904243
methyl 4-[(3-ethylphenyl)carbamoyl]benzoate
CID 7935129
4-methoxy-N-[[3-[[(4-methoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 4118576
4-(2-methylpropoxy)-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079614
4-ethoxy-N-[3-(methylaminomethyl)phenyl]benzamide
CID 43601985

Frequently Asked Questions

What is the IUPAC name of 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid?
The IUPAC name of 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid (CID 122072946) is 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid is COc1ccc(C(=O)Nc2cccc(CNCC(CC(C)C)C(=O)O)c2)cc1.
What is the InChIKey of 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid?
The InChIKey is XYKYZCNLBVGXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-15(2)11-18(22(26)27)14-23-13-16-5-4-6-19(12-16)24-21(25)17-7-9-20(28-3)10-8-17/h4-10,12,15,18,23H,11,13-14H2,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid?
2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid has a molecular weight of 384.48 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[3-[(4-methoxybenzoyl)amino]phenyl]methylamino]methyl]-4-methylpentanoic acid is sourced from PubChem (CID 122072946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).