N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide

C26H29N3O3 — CID 11654904

IUPACN-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN)cc2NC(=O)CCc2ccccc2)cc1C
InChIInChI=1S/C26H29N3O3/c1-18-8-11-22(16-19(18)2)32-24-12-10-21(26(31)28-15-14-27)17-23(24)29-25(30)13-9-20-6-4-3-5-7-20/h3-8,10-12,16-17H,9,13-15,27H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyULLWLUHPSGMYNC-UHFFFAOYSA-N
MW431.54 g/mol
LogP4.36
Rot. Bonds9

About N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide

N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide (PubChem CID 11654904) has the molecular formula C26H29N3O3 and a molecular weight of 431.54 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide
PubChem CID11654904
Molecular FormulaC26H29N3O3
Molecular Weight431.54 g/mol
Exact Mass431.22
IUPAC NameN-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide
SMILESCc1ccc(Oc2ccc(C(=O)NCCN)cc2NC(=O)CCc2ccccc2)cc1C
InChIInChI=1S/C26H29N3O3/c1-18-8-11-22(16-19(18)2)32-24-12-10-21(26(31)28-15-14-27)17-23(24)29-25(30)13-9-20-6-4-3-5-7-20/h3-8,10-12,16-17H,9,13-15,27H2,1-2H3,(H,28,31)(H,29,30)
InChIKeyULLWLUHPSGMYNC-UHFFFAOYSA-N
XLogP4.36
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 54.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-phenoxyphenyl)-3-phenylpropanamide
CID 2212566
4-(3,4-dimethylphenoxy)-3-[(4-phenylphenyl)carbamoylamino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11678370
N-[5-chloro-2-(4-methoxyphenoxy)phenyl]-3-(3,4-dimethylphenyl)propanamide
CID 100665009
4-methoxy-3-[3-(4-methoxyphenyl)propanoylamino]-N-methylbenzamide
CID 87001806
N-(2-aminoethyl)-2-[3-(4-ethoxyphenyl)propanoylamino]benzamide
CID 120603849
4-methoxy-3-(4-phenylbutanoylamino)benzamide
CID 166190408
N-(2-aminoethyl)-3-methoxy-4-methylbenzamide
CID 18071038
N-(2-aminoethyl)-2-[3-(4-propoxyphenyl)propanoylamino]benzamide
CID 120604283
N-[3-(2-methoxy-5-methylanilino)-3-oxopropyl]benzamide
CID 9098271
N-(5-acetamido-2,4-dimethoxyphenyl)-3-phenylpropanamide
CID 6490974
N-(2-aminoethyl)-4-phenylmethoxybenzamide
CID 13064036
N-(2-phenylethyl)-4-(3-phenylpropanoylamino)benzamide
CID 1296529

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide?
The IUPAC name of N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide (CID 11654904) is N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide is Cc1ccc(Oc2ccc(C(=O)NCCN)cc2NC(=O)CCc2ccccc2)cc1C.
What is the InChIKey of N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide?
The InChIKey is ULLWLUHPSGMYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3/c1-18-8-11-22(16-19(18)2)32-24-12-10-21(26(31)28-15-14-27)17-23(24)29-25(30)13-9-20-6-4-3-5-7-20/h3-8,10-12,16-17H,9,13-15,27H2,1-2H3,(H,28,31)(H,29,30).
What are the key properties of N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide?
N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide has a molecular weight of 431.54 g/mol, XLogP of 4.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(3,4-dimethylphenoxy)-3-(3-phenylpropanoylamino)benzamide is sourced from PubChem (CID 11654904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).