5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane

C27H43N2O5P — CID 161107840

IUPAC5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane
SMILESCOc1cc(OCCCCC(=O)NCc2ccc(C)cc2)cc(OC)c1CNCC(C)(C)CO.P
InChIInChI=1S/C27H40N2O5.H3P/c1-20-9-11-21(12-10-20)16-29-26(31)8-6-7-13-34-22-14-24(32-4)23(25(15-22)33-5)17-28-18-27(2,3)19-30;/h9-12,14-15,28,30H,6-8,13,16-19H2,1-5H3,(H,29,31);1H3
InChIKeyUJHGXANHZFNPCP-UHFFFAOYSA-N
MW506.62 g/mol
LogP4.04
Rot. Bonds15

About 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane

5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane (PubChem CID 161107840) has the molecular formula C27H43N2O5P and a molecular weight of 506.62 g/mol. Its IUPAC name is 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane.

Molecular Properties

Compound Name5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane
PubChem CID161107840
Molecular FormulaC27H43N2O5P
Molecular Weight506.62 g/mol
Exact Mass506.29
IUPAC Name5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane
SMILESCOc1cc(OCCCCC(=O)NCc2ccc(C)cc2)cc(OC)c1CNCC(C)(C)CO.P
InChIInChI=1S/C27H40N2O5.H3P/c1-20-9-11-21(12-10-20)16-29-26(31)8-6-7-13-34-22-14-24(32-4)23(25(15-22)33-5)17-28-18-27(2,3)19-30;/h9-12,14-15,28,30H,6-8,13,16-19H2,1-5H3,(H,29,31);1H3
InChIKeyUJHGXANHZFNPCP-UHFFFAOYSA-N
XLogP4.04
TPSA89.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.62
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[[2,6-dimethoxy-4-[5-(methylamino)-5-oxopentoxy]phenyl]methylamino]-5-oxopentanoic acid
CID 90393911
5-(2,5-dimethylphenoxy)-N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]pentanamide
CID 48503193
methyl 4-[[4-(4-methylphenoxy)butanoylamino]methyl]benzoate
CID 38016515
4-(4-formyl-3-methoxyphenoxy)-N-[(4-prop-1-en-2-ylphenyl)methyl]butanamide
CID 121344830
4-(4-acetylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2677349
4-(4-chloro-3-methylphenoxy)-N-[(4-methylphenyl)methyl]butanamide
CID 2671659
2-(2,4-dimethoxyphenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 9428047
N-(2,2-dimethylpropyl)-4-[4-(hydroxymethyl)-3-methoxyphenoxy]butanamide
CID 118552944
(4-methylphenyl)methyl 5-(3,5-dimethoxy-4-methylphenoxy)pentanoate
CID 71218488
N-[(4-methylphenyl)methyl]heptanamide
CID 4159981
N-[(4-methylphenyl)methyl]hexadecanamide
CID 11111158
3-[2-[[ethyl(methyl)amino]methyl]-5-methoxyphenoxy]-N-[(4-methylphenyl)methyl]propanamide
CID 161466164

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane?
The IUPAC name of 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane (CID 161107840) is 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane.
What is the SMILES notation for 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane?
The canonical SMILES for 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane is COc1cc(OCCCCC(=O)NCc2ccc(C)cc2)cc(OC)c1CNCC(C)(C)CO.P.
What is the InChIKey of 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane?
The InChIKey is UJHGXANHZFNPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N2O5.H3P/c1-20-9-11-21(12-10-20)16-29-26(31)8-6-7-13-34-22-14-24(32-4)23(25(15-22)33-5)17-28-18-27(2,3)19-30;/h9-12,14-15,28,30H,6-8,13,16-19H2,1-5H3,(H,29,31);1H3.
What are the key properties of 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane?
5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane has a molecular weight of 506.62 g/mol, XLogP of 4.04, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-3,5-dimethoxyphenoxy]-N-[(4-methylphenyl)methyl]pentanamide;phosphane is sourced from PubChem (CID 161107840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).