4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide

C22H28ClN3O3 — CID 55797087

IUPAC4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCc1cccc(NC(=O)CN(C)C)c1
InChIInChI=1S/C22H28ClN3O3/c1-16-12-18(23)9-10-20(16)29-11-5-8-21(27)24-14-17-6-4-7-19(13-17)25-22(28)15-26(2)3/h4,6-7,9-10,12-13H,5,8,11,14-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyBEMARAMLRCRTON-UHFFFAOYSA-N
MW417.94 g/mol
LogP3.62
Rot. Bonds10

About 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide

4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide (PubChem CID 55797087) has the molecular formula C22H28ClN3O3 and a molecular weight of 417.94 g/mol. Its IUPAC name is 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
PubChem CID55797087
Molecular FormulaC22H28ClN3O3
Molecular Weight417.94 g/mol
Exact Mass417.18
IUPAC Name4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
SMILESCc1cc(Cl)ccc1OCCCC(=O)NCc1cccc(NC(=O)CN(C)C)c1
InChIInChI=1S/C22H28ClN3O3/c1-16-12-18(23)9-10-20(16)29-11-5-8-21(27)24-14-17-6-4-7-19(13-17)25-22(28)15-26(2)3/h4,6-7,9-10,12-13H,5,8,11,14-15H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyBEMARAMLRCRTON-UHFFFAOYSA-N
XLogP3.62
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.94
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide
CID 55797246
4-(4-chloro-2-methylphenoxy)-N-[(4-chlorophenyl)methyl]butanamide
CID 2094963
N-(2-anilino-2-oxoethyl)-4-(4-chloro-2-methylphenoxy)-N-methylbutanamide
CID 55637724
N-[3-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]methyl]phenyl]-2-methylpropanamide
CID 33014645
4-(4-chloro-2-methylphenoxy)-N-(3-methylsulfonylphenyl)butanamide
CID 26722725
4-(4-tert-butylphenyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
CID 86883417
4-(4-chloro-2-methylphenoxy)-N-[(2-fluorophenyl)methyl]butanamide
CID 4795998
4-(4-chloro-2-methylphenoxy)-N-(3-sulfamoylphenyl)butanamide
CID 26580576
N-(4-bromophenyl)-4-(4-chloro-2-methylphenoxy)butanamide
CID 4174963
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436
2-(dimethylamino)-N-[3-[[(4-ethoxy-3-fluorophenyl)methylcarbamoylamino]methyl]phenyl]acetamide
CID 86895610
N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55800405

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide?
The IUPAC name of 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide (CID 55797087) is 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide.
What is the SMILES notation for 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide?
The canonical SMILES for 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide is Cc1cc(Cl)ccc1OCCCC(=O)NCc1cccc(NC(=O)CN(C)C)c1.
What is the InChIKey of 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide?
The InChIKey is BEMARAMLRCRTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClN3O3/c1-16-12-18(23)9-10-20(16)29-11-5-8-21(27)24-14-17-6-4-7-19(13-17)25-22(28)15-26(2)3/h4,6-7,9-10,12-13H,5,8,11,14-15H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide?
4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide has a molecular weight of 417.94 g/mol, XLogP of 3.62, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide is sourced from PubChem (CID 55797087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).