4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid

C22H26N2O5 — CID 122020500

IUPAC4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(CC2CC2)C(=O)NCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-28-19-10-9-18(20(11-19)29-2)14-24(13-16-3-4-16)22(27)23-12-15-5-7-17(8-6-15)21(25)26/h5-11,16H,3-4,12-14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyGHETUYWNGRINJR-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.52
Rot. Bonds9

About 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid

4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid (PubChem CID 122020500) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
PubChem CID122020500
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
SMILESCOc1ccc(CN(CC2CC2)C(=O)NCc2ccc(C(=O)O)cc2)c(OC)c1
InChIInChI=1S/C22H26N2O5/c1-28-19-10-9-18(20(11-19)29-2)14-24(13-16-3-4-16)22(27)23-12-15-5-7-17(8-6-15)21(25)26/h5-11,16H,3-4,12-14H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyGHETUYWNGRINJR-UHFFFAOYSA-N
XLogP3.52
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[(2,4-dimethoxyphenyl)methyl-methylcarbamoyl]amino]methyl]benzoic acid
CID 122019707
4-[[[cyclopropyl-[(2,5-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid
CID 122019601
4-[[[2-cyclopropylethyl(ethyl)carbamoyl]amino]methyl]benzoic acid
CID 122020805
[5-[[cyclopropylmethyl(ethylcarbamoyl)amino]methyl]-2-methoxyphenyl] 4-methoxybenzenesulfonate
CID 71954824
4-[3-[2-(2,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzoic acid
CID 119182295
N-(cyclobutylmethyl)-N-[(2,4-dimethoxyphenyl)methyl]-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 126807842
2-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 9428047
4-[[(6-methoxy-2,3-dihydro-1H-indene-1-carbonyl)amino]methyl]benzoic acid
CID 138054713
N-cyclopropyl-N-[(2,4-dimethoxyphenyl)methyl]-4-(trifluoromethoxy)benzamide
CID 32588865
2-(2,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]acetamide
CID 27256771
4-[[[methyl(oxan-4-ylmethyl)carbamoyl]amino]methyl]benzoic acid
CID 119068665
3-[(2,4-dimethoxyphenyl)methyl]-1-[(3R,4S)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;3-[(2,4-dimethoxyphenyl)methyl]-1-[(3S,4R)-3-fluoro-1-methylpiperidin-4-yl]-1-[(4-fluorophenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 158845900

Frequently Asked Questions

What is the IUPAC name of 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid (CID 122020500) is 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid is COc1ccc(CN(CC2CC2)C(=O)NCc2ccc(C(=O)O)cc2)c(OC)c1.
What is the InChIKey of 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid?
The InChIKey is GHETUYWNGRINJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-28-19-10-9-18(20(11-19)29-2)14-24(13-16-3-4-16)22(27)23-12-15-5-7-17(8-6-15)21(25)26/h5-11,16H,3-4,12-14H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid?
4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid has a molecular weight of 398.46 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[cyclopropylmethyl-[(2,4-dimethoxyphenyl)methyl]carbamoyl]amino]methyl]benzoic acid is sourced from PubChem (CID 122020500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).