N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide

C21H27N3O3 — CID 82097491

IUPACN-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide
SMILESCc1cccc(C)c1OCC(=O)NCc1ccc(C(=O)NCCCN)cc1
InChIInChI=1S/C21H27N3O3/c1-15-5-3-6-16(2)20(15)27-14-19(25)24-13-17-7-9-18(10-8-17)21(26)23-12-4-11-22/h3,5-10H,4,11-14,22H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyVLKSQWXBSHJPIQ-UHFFFAOYSA-N
MW369.47 g/mol
LogP2.08
Rot. Bonds9

About N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide

N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide (PubChem CID 82097491) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide
PubChem CID82097491
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC NameN-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide
SMILESCc1cccc(C)c1OCC(=O)NCc1ccc(C(=O)NCCCN)cc1
InChIInChI=1S/C21H27N3O3/c1-15-5-3-6-16(2)20(15)27-14-19(25)24-13-17-7-9-18(10-8-17)21(26)23-12-4-11-22/h3,5-10H,4,11-14,22H2,1-2H3,(H,23,26)(H,24,25)
InChIKeyVLKSQWXBSHJPIQ-UHFFFAOYSA-N
XLogP2.08
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 52.08
H-Bond Donors ≤ 53
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-aminopropyl)-4-[[[2-(3-methoxyphenoxy)acetyl]amino]methyl]benzamide
CID 82097492
N-(4-aminobutyl)-2-(2,6-dimethylphenoxy)acetamide
CID 82335715
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-2-methylbenzamide
CID 82097440
N-[[4-(3-aminopropylcarbamoyl)phenyl]methyl]-4-methylbenzamide
CID 82097442
2-(2,6-dimethylphenoxy)-N-[6-[[2-(2,6-dimethylphenoxy)acetyl]amino]hexyl]acetamide
CID 3463804
4-chloro-N-[2-[2-[2-(2,6-dimethylphenoxy)acetyl]hydrazinyl]-2-oxoethyl]benzamide
CID 24634664
4-[[[2-(2,3,6-trimethylphenoxy)acetyl]amino]methyl]benzamide
CID 108766269
N-(3-acetamidopropyl)-2-(2,6-dimethylphenoxy)acetamide
CID 38448955
2-(2,6-dimethylphenoxy)-N-[(3-methylphenyl)methyl]acetamide
CID 38294910
N-(2-aminoethyl)-4-[(propanoylamino)methyl]benzamide
CID 39162903
2-(2,6-dimethylphenoxy)-N-[1,1,2,2-tetradeuterio-2-[[2-(2,6-dimethylphenoxy)acetyl]amino]ethyl]acetamide
CID 171381792
2-(2,6-dimethylphenoxy)-N-[(3-methoxyphenyl)methyl]acetamide
CID 9495693

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide?
The IUPAC name of N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide (CID 82097491) is N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide.
What is the SMILES notation for N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide?
The canonical SMILES for N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide is Cc1cccc(C)c1OCC(=O)NCc1ccc(C(=O)NCCCN)cc1.
What is the InChIKey of N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide?
The InChIKey is VLKSQWXBSHJPIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-15-5-3-6-16(2)20(15)27-14-19(25)24-13-17-7-9-18(10-8-17)21(26)23-12-4-11-22/h3,5-10H,4,11-14,22H2,1-2H3,(H,23,26)(H,24,25).
What are the key properties of N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide?
N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide has a molecular weight of 369.47 g/mol, XLogP of 2.08, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-[[[2-(2,6-dimethylphenoxy)acetyl]amino]methyl]benzamide is sourced from PubChem (CID 82097491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).