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

C22H29N3O3 — CID 55797246

IUPACN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)NCc2cccc(NC(=O)CN(C)C)c2)c1
InChIInChI=1S/C22H29N3O3/c1-17-7-4-10-20(13-17)28-12-6-11-21(26)23-15-18-8-5-9-19(14-18)24-22(27)16-25(2)3/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyPBEFEQFGRCDJIK-UHFFFAOYSA-N
MW383.49 g/mol
LogP2.97
Rot. Bonds10

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

N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide (PubChem CID 55797246) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide.

Molecular Properties

Compound NameN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide
PubChem CID55797246
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide
SMILESCc1cccc(OCCCC(=O)NCc2cccc(NC(=O)CN(C)C)c2)c1
InChIInChI=1S/C22H29N3O3/c1-17-7-4-10-20(13-17)28-12-6-11-21(26)23-15-18-8-5-9-19(14-18)24-22(27)16-25(2)3/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3,(H,23,26)(H,24,27)
InChIKeyPBEFEQFGRCDJIK-UHFFFAOYSA-N
XLogP2.97
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 52.97
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

4-(4-chloro-2-methylphenoxy)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
CID 55797087
4-(3-methylphenoxy)-N-phenylbutanamide
CID 19173641
4-(4-tert-butylphenyl)-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]butanamide
CID 86883417
2-(dimethylamino)-N-(3-propoxyphenyl)acetamide
CID 54843924
4-(3-methylphenoxy)-N-[[4-(trifluoromethoxy)phenyl]methyl]butanamide
CID 24584159
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-(3-methylphenoxy)butanamide
CID 134008156
2-(3-methylanilino)-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 54810854
2-(dimethylamino)-N-[3-[[[N-[(3-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 111249856
N-[4-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methylamino]-4-oxobutyl]-2,4-difluorobenzamide
CID 55800405
N-ethyl-3-(3-methylphenoxy)propanamide
CID 2129235
4-(4-methoxyphenoxy)-N-(3-methylphenyl)butanamide
CID 7732946
4-(3-methylphenoxy)-N-(2,2,2-trifluoroethyl)butanamide
CID 78786017

Frequently Asked Questions

What is the IUPAC name of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide?
The IUPAC name of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide (CID 55797246) is N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide.
What is the SMILES notation for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide?
The canonical SMILES for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide is Cc1cccc(OCCCC(=O)NCc2cccc(NC(=O)CN(C)C)c2)c1.
What is the InChIKey of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide?
The InChIKey is PBEFEQFGRCDJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-17-7-4-10-20(13-17)28-12-6-11-21(26)23-15-18-8-5-9-19(14-18)24-22(27)16-25(2)3/h4-5,7-10,13-14H,6,11-12,15-16H2,1-3H3,(H,23,26)(H,24,27).
What are the key properties of N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide?
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide has a molecular weight of 383.49 g/mol, XLogP of 2.97, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-(3-methylphenoxy)butanamide is sourced from PubChem (CID 55797246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).