3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide

C24H31N3O3 — CID 57151693

IUPAC3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C(N)CC(=O)NC(C)(C)CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-16-12-19(28)13-17(2)23(16)20(25)14-22(30)27-24(3,4)15-26-21(29)11-10-18-8-6-5-7-9-18/h5-13,20,28H,14-15,25H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyMZGLMODCRVUJAY-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.12
Rot. Bonds8

About 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide

3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide (PubChem CID 57151693) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide.

Molecular Properties

Compound Name3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide
PubChem CID57151693
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide
SMILESCc1cc(O)cc(C)c1C(N)CC(=O)NC(C)(C)CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-16-12-19(28)13-17(2)23(16)20(25)14-22(30)27-24(3,4)15-26-21(29)11-10-18-8-6-5-7-9-18/h5-13,20,28H,14-15,25H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyMZGLMODCRVUJAY-UHFFFAOYSA-N
XLogP3.12
TPSA104.45 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-aminopropyl)-3-phenylprop-2-enamide
CID 63733129
methyl 2-(3-phenylprop-2-enoylamino)acetate
CID 582979
2,2-dimethyl-N-[(E)-3-phenylprop-2-enoyl]propanamide
CID 102034049
(Z)-3-phenyl-N-[2-[[(E)-3-phenylprop-2-enoyl]amino]ethyl]prop-2-enamide
CID 51351606
[(E)-3-phenylprop-2-enoyl]carbamic acid
CID 140993183
(E)-N-[2-(4-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9411615
[2-(4-acetamidoanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991851
2,2-dimethyl-N-[3-[[2-[[(E)-3-phenylprop-2-enoyl]amino]acetyl]amino]phenyl]propanamide
CID 55536081
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2-[[(E)-3-phenylprop-2-enoyl]amino]acetate
CID 7991335
N-[2-(tert-butylamino)-2-oxoethyl]-3-(4-methylphenyl)prop-2-enamide
CID 47117254
(E)-N-[2-(3-methylanilino)-2-oxoethyl]-3-phenylprop-2-enamide
CID 9341605
(E)-N-(3-hydroxy-4-methoxybutyl)-3-phenylprop-2-enamide
CID 113343565

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide?
The IUPAC name of 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide (CID 57151693) is 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide.
What is the SMILES notation for 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide?
The canonical SMILES for 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide is Cc1cc(O)cc(C)c1C(N)CC(=O)NC(C)(C)CNC(=O)C=Cc1ccccc1.
What is the InChIKey of 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide?
The InChIKey is MZGLMODCRVUJAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16-12-19(28)13-17(2)23(16)20(25)14-22(30)27-24(3,4)15-26-21(29)11-10-18-8-6-5-7-9-18/h5-13,20,28H,14-15,25H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide?
3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide has a molecular weight of 409.53 g/mol, XLogP of 3.12, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(4-hydroxy-2,6-dimethylphenyl)-N-[2-methyl-1-(3-phenylprop-2-enoylamino)propan-2-yl]propanamide is sourced from PubChem (CID 57151693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).