N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide

C27H46N2O3 — CID 100740929

IUPACN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
SMILESCCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C27H46N2O3/c1-6-18-32-27(20-22(2)3,21-23(4)5)26(30)28-24-11-13-25(14-12-24)31-19-17-29-15-9-7-8-10-16-29/h11-14,22-23H,6-10,15-21H2,1-5H3,(H,28,30)
InChIKeyGWHHKHBXVOCLDE-UHFFFAOYSA-N
MW446.68 g/mol
LogP6.14
Rot. Bonds13

About N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide

N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide (PubChem CID 100740929) has the molecular formula C27H46N2O3 and a molecular weight of 446.68 g/mol. Its IUPAC name is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide.

Molecular Properties

Compound NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
PubChem CID100740929
Molecular FormulaC27H46N2O3
Molecular Weight446.68 g/mol
Exact Mass446.35
IUPAC NameN-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide
SMILESCCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C27H46N2O3/c1-6-18-32-27(20-22(2)3,21-23(4)5)26(30)28-24-11-13-25(14-12-24)31-19-17-29-15-9-7-8-10-16-29/h11-14,22-23H,6-10,15-21H2,1-5H3,(H,28,30)
InChIKeyGWHHKHBXVOCLDE-UHFFFAOYSA-N
XLogP6.14
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.68
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methyl-2-(2-methylpropyl)-N-[4-(2-piperidin-1-ylethoxy)phenyl]-2-propoxypentanamide
CID 100740852
2,4-dimethyl-2-propoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 133247011
4-methyl-2-(2-methylpropyl)-N-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]-2-propoxypentanamide
CID 100740788
2-ethoxy-4-methyl-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]-2-(2-methylpropyl)pentanamide
CID 100725916
2-methoxy-2,4-dimethyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pentanamide
CID 133245908
(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide
CID 100741799
(2R)-2-methyl-2-propoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 100739757
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2,2,2-trichloroacetamide
CID 100689409
2-ethoxy-4-methyl-2-(2-methylpropyl)-N-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]pentanamide
CID 100725803
N-[4-[3-(azepan-1-yl)propoxy]phenyl]-2-methoxy-2,4-dimethylpentanamide
CID 133245923
(2S)-2-methyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-propoxyhexanamide
CID 100741866
(2R)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butanamide
CID 100737524

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide?
The IUPAC name of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide (CID 100740929) is N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide.
What is the SMILES notation for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide?
The canonical SMILES for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide is CCCOC(CC(C)C)(CC(C)C)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide?
The InChIKey is GWHHKHBXVOCLDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H46N2O3/c1-6-18-32-27(20-22(2)3,21-23(4)5)26(30)28-24-11-13-25(14-12-24)31-19-17-29-15-9-7-8-10-16-29/h11-14,22-23H,6-10,15-21H2,1-5H3,(H,28,30).
What are the key properties of N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide?
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide has a molecular weight of 446.68 g/mol, XLogP of 6.14, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-2-(2-methylpropyl)-2-propoxypentanamide is sourced from PubChem (CID 100740929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).