N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide

C22H29N3O3 — CID 120603874

IUPACN-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide
SMILESCc1cc(OC(C)C(=O)Nc2ccccc2C(=O)NCCN)ccc1C(C)C
InChIInChI=1S/C22H29N3O3/c1-14(2)18-10-9-17(13-15(18)3)28-16(4)21(26)25-20-8-6-5-7-19(20)22(27)24-12-11-23/h5-10,13-14,16H,11-12,23H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyIGRNOCCPJKYKCY-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.21
Rot. Bonds8

About N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide

N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide (PubChem CID 120603874) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide
PubChem CID120603874
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC NameN-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide
SMILESCc1cc(OC(C)C(=O)Nc2ccccc2C(=O)NCCN)ccc1C(C)C
InChIInChI=1S/C22H29N3O3/c1-14(2)18-10-9-17(13-15(18)3)28-16(4)21(26)25-20-8-6-5-7-19(20)22(27)24-12-11-23/h5-10,13-14,16H,11-12,23H2,1-4H3,(H,24,27)(H,25,26)
InChIKeyIGRNOCCPJKYKCY-UHFFFAOYSA-N
XLogP3.21
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminoethyl)-2-(3-methyl-4-propan-2-ylphenoxy)propanamide
CID 119385381
N-(2-aminoethyl)-2-[2-(3-tert-butylphenoxy)propanoylamino]benzamide
CID 120604154
N-(2-aminoethyl)-2-[2-(4-tert-butylphenoxy)propanoylamino]benzamide;hydrochloride
CID 120604424
2-[[(2S)-2-(4-chloro-3-methylphenoxy)propanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 94595467
2-[2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]phenyl]acetic acid
CID 119218546
2-(3,4-dimethylphenoxy)-N-(2-propan-2-ylphenyl)propanamide
CID 53266174
N-(2-methoxyethyl)-2-[[(2S)-2-(4-methylphenoxy)propanoyl]amino]benzamide
CID 9173265
N-(2-aminoethyl)-2-[2-(3-methylbutoxy)propanoylamino]benzamide
CID 120604319
2-[2-(3-chlorophenoxy)propanoylamino]-N-propylbenzamide
CID 42906301
2-[[(2R)-2-(4-fluorophenoxy)propanoyl]amino]-N-(2-methoxyethyl)benzamide
CID 26076449
2-[2-(3-chlorophenoxy)propanoylamino]-N-(2-methoxyethyl)benzamide
CID 43908435
2-[2-(4-chlorophenoxy)propanoylamino]-N-(2-phenylethyl)benzamide
CID 4944061

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide?
The IUPAC name of N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide (CID 120603874) is N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide?
The canonical SMILES for N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide is Cc1cc(OC(C)C(=O)Nc2ccccc2C(=O)NCCN)ccc1C(C)C.
What is the InChIKey of N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide?
The InChIKey is IGRNOCCPJKYKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-14(2)18-10-9-17(13-15(18)3)28-16(4)21(26)25-20-8-6-5-7-19(20)22(27)24-12-11-23/h5-10,13-14,16H,11-12,23H2,1-4H3,(H,24,27)(H,25,26).
What are the key properties of N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide?
N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide has a molecular weight of 383.49 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-2-[2-(3-methyl-4-propan-2-ylphenoxy)propanoylamino]benzamide is sourced from PubChem (CID 120603874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).