N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide

C29H49NO3 — CID 3754974

IUPACN-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
SMILESCC(C)CCC1(CCNC(=O)CC(c2ccc(OC(C)C)cc2)C(C)C)CCOC(C)(C)C1
InChIInChI=1S/C29H49NO3/c1-21(2)13-14-29(16-18-32-28(7,8)20-29)15-17-30-27(31)19-26(22(3)4)24-9-11-25(12-10-24)33-23(5)6/h9-12,21-23,26H,13-20H2,1-8H3,(H,30,31)
InChIKeyQLJFTIQGFQFREN-UHFFFAOYSA-N
MW459.72 g/mol
LogP7.12
Rot. Bonds12

About N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide

N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide (PubChem CID 3754974) has the molecular formula C29H49NO3 and a molecular weight of 459.72 g/mol. Its IUPAC name is N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide.

Molecular Properties

Compound NameN-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
PubChem CID3754974
Molecular FormulaC29H49NO3
Molecular Weight459.72 g/mol
Exact Mass459.37
IUPAC NameN-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
SMILESCC(C)CCC1(CCNC(=O)CC(c2ccc(OC(C)C)cc2)C(C)C)CCOC(C)(C)C1
InChIInChI=1S/C29H49NO3/c1-21(2)13-14-29(16-18-32-28(7,8)20-29)15-17-30-27(31)19-26(22(3)4)24-9-11-25(12-10-24)33-23(5)6/h9-12,21-23,26H,13-20H2,1-8H3,(H,30,31)
InChIKeyQLJFTIQGFQFREN-UHFFFAOYSA-N
XLogP7.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.72
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide with MolForge

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Related Compounds

2-[(4R)-2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl-[(4-propan-2-yloxyphenyl)methyl]azanium
CID 7088544
(3S)-N-[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide
CID 163074860
2-[(2R,4S)-2-ethyl-2-methyl-4-(3-methylbutyl)oxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]ethanamine
CID 7091208
4-methyl-N-[2-(2-methyl-1,3-dioxolan-2-yl)ethyl]-3-(4-methylphenyl)pentanamide
CID 110355247
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 3761760
3-[[(3R)-4-methyl-3-(4-propan-2-yloxyphenyl)pentanoyl]amino]propyl-dipropylazanium
CID 7619078
(3S)-N-[(3S)-3-(4-methoxyphenyl)-4-methylpentyl]-3-(4-methylphenyl)-3-(4-propan-2-yloxyphenyl)propanamide
CID 40838358
2-[(4R)-2,2-dimethyl-4-phenyloxan-4-yl]-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 42507169
(3S)-4-methyl-1-morpholin-4-yl-3-(4-propan-2-yloxyphenyl)pentan-1-one
CID 951243
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(dimethylamino)ethyl]-4-methylpentanamide
CID 110374416
3-(4-chlorophenyl)-N-[[4-(hydroxymethyl)oxan-4-yl]methyl]-4-methylpentanamide
CID 110310285
6-methyl-3-(4-propan-2-yloxyphenyl)heptanoic acid
CID 3360093

Frequently Asked Questions

What is the IUPAC name of N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide?
The IUPAC name of N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide (CID 3754974) is N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide.
What is the SMILES notation for N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide?
The canonical SMILES for N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide is CC(C)CCC1(CCNC(=O)CC(c2ccc(OC(C)C)cc2)C(C)C)CCOC(C)(C)C1.
What is the InChIKey of N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide?
The InChIKey is QLJFTIQGFQFREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO3/c1-21(2)13-14-29(16-18-32-28(7,8)20-29)15-17-30-27(31)19-26(22(3)4)24-9-11-25(12-10-24)33-23(5)6/h9-12,21-23,26H,13-20H2,1-8H3,(H,30,31).
What are the key properties of N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide?
N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide has a molecular weight of 459.72 g/mol, XLogP of 7.12, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl]-4-methyl-3-(4-propan-2-yloxyphenyl)pentanamide is sourced from PubChem (CID 3754974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).