2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide

C23H29N3O5 — CID 167263037

IUPAC2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide
SMILESCc1cc(Oc2c(C)cc(CC(C)NC(=O)C(CC(N)=O)NC=O)cc2C)ccc1O
InChIInChI=1S/C23H29N3O5/c1-13-9-18(5-6-20(13)28)31-22-14(2)7-17(8-15(22)3)10-16(4)26-23(30)19(25-12-27)11-21(24)29/h5-9,12,16,19,28H,10-11H2,1-4H3,(H2,24,29)(H,25,27)(H,26,30)
InChIKeyCNLLWHHBNRIAQO-UHFFFAOYSA-N
MW427.50 g/mol
LogP2.15
Rot. Bonds10

About 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide

2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide (PubChem CID 167263037) has the molecular formula C23H29N3O5 and a molecular weight of 427.50 g/mol. Its IUPAC name is 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide.

Molecular Properties

Compound Name2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide
PubChem CID167263037
Molecular FormulaC23H29N3O5
Molecular Weight427.50 g/mol
Exact Mass427.21
IUPAC Name2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide
SMILESCc1cc(Oc2c(C)cc(CC(C)NC(=O)C(CC(N)=O)NC=O)cc2C)ccc1O
InChIInChI=1S/C23H29N3O5/c1-13-9-18(5-6-20(13)28)31-22-14(2)7-17(8-15(22)3)10-16(4)26-23(30)19(25-12-27)11-21(24)29/h5-9,12,16,19,28H,10-11H2,1-4H3,(H2,24,29)(H,25,27)(H,26,30)
InChIKeyCNLLWHHBNRIAQO-UHFFFAOYSA-N
XLogP2.15
TPSA130.75 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-aminoacetyl)amino]-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid
CID 143425304
(2R)-2-amino-3-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propanoic acid;ethane
CID 143752224
3-formamido-4-oxo-4-(1-phenylpropan-2-ylamino)butanoic acid
CID 171532157
4-(2,6-dimethyl-4-propylphenoxy)-2-methylphenol
CID 144504856
ethane;2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]-N-phenylsulfanylacetamide
CID 144504775
methyl 2-(tert-butylamino)-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 163668400
N-cyclohexa-1,5-dien-1-yl-2-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]acetamide
CID 144504798
methyl 2-amino-3-[4-(4-hydroxy-3,5-dimethylphenoxy)-3,5-dimethylphenyl]propanoate
CID 144595583
(2S)-2-formamido-N-[(2R)-1-(4-hydroxyphenyl)propan-2-yl]-3-(1H-indol-3-yl)propanamide
CID 146389130
4-[4-[4-[4-hydroxy-3-(2-methylpropyl)phenoxy]-2,6-dimethylphenoxy]phenoxy]-2-(2-methylpropyl)phenol
CID 70442236
2-amino-N-(1-thiophen-3-ylpropan-2-yl)butanediamide
CID 54954197
ethyl 2-[4-[4-hydroxy-3-(2-methylpropanoylamino)phenoxy]-3,5-dimethylanilino]-2-oxoacetate
CID 59041781

Frequently Asked Questions

What is the IUPAC name of 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide?
The IUPAC name of 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide (CID 167263037) is 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide.
What is the SMILES notation for 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide?
The canonical SMILES for 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide is Cc1cc(Oc2c(C)cc(CC(C)NC(=O)C(CC(N)=O)NC=O)cc2C)ccc1O.
What is the InChIKey of 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide?
The InChIKey is CNLLWHHBNRIAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5/c1-13-9-18(5-6-20(13)28)31-22-14(2)7-17(8-15(22)3)10-16(4)26-23(30)19(25-12-27)11-21(24)29/h5-9,12,16,19,28H,10-11H2,1-4H3,(H2,24,29)(H,25,27)(H,26,30).
What are the key properties of 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide?
2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide has a molecular weight of 427.50 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formamido-N-[1-[4-(4-hydroxy-3-methylphenoxy)-3,5-dimethylphenyl]propan-2-yl]butanediamide is sourced from PubChem (CID 167263037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).