[4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid

C22H28N4O3 — CID 68862253

IUPAC[4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid
SMILESCC(=O)NCc1ccc(NN(C(=O)O)c2c(C)cccc2N2CCCCC2)cc1
InChIInChI=1S/C22H28N4O3/c1-16-7-6-8-20(25-13-4-3-5-14-25)21(16)26(22(28)29)24-19-11-9-18(10-12-19)15-23-17(2)27/h6-12,24H,3-5,13-15H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyCGHMAKOTUSWDFK-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.13
Rot. Bonds6

About [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid

[4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid (PubChem CID 68862253) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid.

Molecular Properties

Compound Name[4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid
PubChem CID68862253
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name[4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid
SMILESCC(=O)NCc1ccc(NN(C(=O)O)c2c(C)cccc2N2CCCCC2)cc1
InChIInChI=1S/C22H28N4O3/c1-16-7-6-8-20(25-13-4-3-5-14-25)21(16)26(22(28)29)24-19-11-9-18(10-12-19)15-23-17(2)27/h6-12,24H,3-5,13-15H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyCGHMAKOTUSWDFK-UHFFFAOYSA-N
XLogP4.13
TPSA84.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-benzylphenyl)-1-(2-methyl-6-piperidin-1-ylphenyl)urea
CID 90258559
2-methyl-6-piperidin-1-ylbenzoic acid
CID 79694992
5-cyano-N-(2-methyl-6-piperidin-1-ylphenyl)furan-2-carbohydrazide
CID 71159941
N-[(4-anilinophenyl)methyl]acetamide
CID 11853463
2-[4-(acetamidomethyl)anilino]-N-[4-(2,3,4,5-tetrahydro-1-benzazepine-1-carbonyl)phenyl]acetamide
CID 139795648
N-[(4-fluorophenyl)methyl]-2-(2-piperidin-1-ylanilino)acetamide
CID 26438085
N-[4-[[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 3592343
N-benzyl-2-[[2-(benzylcarbamoyl)-6-piperidin-1-ylphenyl]disulfanyl]-3-piperidin-1-ylbenzamide
CID 88728717
N-benzyl-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]acetamide
CID 6469246
methyl 4-[1-[4-(acetamidomethyl)phenyl]-2-hydrazinyl-1-(2-methyl-6-piperidin-1-ylphenyl)-2-oxoethyl]-5-bromo-2-methoxybenzoate
CID 91487085
N-[(4-methylphenyl)methyl]-4-piperidin-1-ylquinazoline-2-carboxamide
CID 46349736
N-benzylacetamide;toluene
CID 175498463

Frequently Asked Questions

What is the IUPAC name of [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid?
The IUPAC name of [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid (CID 68862253) is [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid.
What is the SMILES notation for [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid?
The canonical SMILES for [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid is CC(=O)NCc1ccc(NN(C(=O)O)c2c(C)cccc2N2CCCCC2)cc1.
What is the InChIKey of [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid?
The InChIKey is CGHMAKOTUSWDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-16-7-6-8-20(25-13-4-3-5-14-25)21(16)26(22(28)29)24-19-11-9-18(10-12-19)15-23-17(2)27/h6-12,24H,3-5,13-15H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid?
[4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid has a molecular weight of 396.49 g/mol, XLogP of 4.13, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(acetamidomethyl)anilino]-(2-methyl-6-piperidin-1-ylphenyl)carbamic acid is sourced from PubChem (CID 68862253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).