N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide

C26H43NO2 — CID 70274375

IUPACN-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide
SMILESCCCCCCCCCC(CC)Oc1ccccc1[C@@H]1C[C@H]1CNC(=O)CCC
InChIInChI=1S/C26H43NO2/c1-4-7-8-9-10-11-12-16-22(6-3)29-25-18-14-13-17-23(25)24-19-21(24)20-27-26(28)15-5-2/h13-14,17-18,21-22,24H,4-12,15-16,19-20H2,1-3H3,(H,27,28)/t21-,22?,24+/m0/s1
InChIKeyOYYKQTCTZHWFFP-RRUPDEEPSA-N
MW401.64 g/mol
LogP7.00
Rot. Bonds16

About N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide

N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide (PubChem CID 70274375) has the molecular formula C26H43NO2 and a molecular weight of 401.64 g/mol. Its IUPAC name is N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide.

Molecular Properties

Compound NameN-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide
PubChem CID70274375
Molecular FormulaC26H43NO2
Molecular Weight401.64 g/mol
Exact Mass401.33
IUPAC NameN-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide
SMILESCCCCCCCCCC(CC)Oc1ccccc1[C@@H]1C[C@H]1CNC(=O)CCC
InChIInChI=1S/C26H43NO2/c1-4-7-8-9-10-11-12-16-22(6-3)29-25-18-14-13-17-23(25)24-19-21(24)20-27-26(28)15-5-2/h13-14,17-18,21-22,24H,4-12,15-16,19-20H2,1-3H3,(H,27,28)/t21-,22?,24+/m0/s1
InChIKeyOYYKQTCTZHWFFP-RRUPDEEPSA-N
XLogP7.00
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.64
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-di(octan-3-yloxy)benzene
CID 168861859
(E)-3-(2-octadecan-3-yloxyphenyl)prop-2-enoic acid
CID 67842943
1-methoxy-2-[(1S,2R)-2-pentylcyclopropyl]benzene
CID 101342444
N-cyclopropyl-N-methyl-2-(2-octan-3-yloxyphenyl)butanamide
CID 67552988
2-tetradecan-5-yloxybenzoic acid
CID 54162173
dinonan-3-yl benzene-1,2-dicarboxylate
CID 66874656
[(1R,2R)-2-(2-propan-2-yloxyphenyl)cyclopropyl]methanol
CID 10632110
4-[(4S)-1-(benzylamino)-1-oxodecan-4-yl]oxy-4-oxobutanoic acid
CID 10691000
3-(2-fluorophenoxy)nonanoic acid
CID 141243279
[(1R,2S)-2-(2-butan-2-yloxyphenyl)cyclohexyl] hexanoate
CID 54040919
N-[[2-(2-methoxyphenyl)cyclopropyl]methyl]ethanamine
CID 62704571
[(1S,2S)-2-(2-pentoxyphenyl)cyclopropyl]methanamine;hydrochloride
CID 70681343

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide?
The IUPAC name of N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide (CID 70274375) is N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide.
What is the SMILES notation for N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide?
The canonical SMILES for N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide is CCCCCCCCCC(CC)Oc1ccccc1[C@@H]1C[C@H]1CNC(=O)CCC.
What is the InChIKey of N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide?
The InChIKey is OYYKQTCTZHWFFP-RRUPDEEPSA-N. The full InChI is InChI=1S/C26H43NO2/c1-4-7-8-9-10-11-12-16-22(6-3)29-25-18-14-13-17-23(25)24-19-21(24)20-27-26(28)15-5-2/h13-14,17-18,21-22,24H,4-12,15-16,19-20H2,1-3H3,(H,27,28)/t21-,22?,24+/m0/s1.
What are the key properties of N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide?
N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide has a molecular weight of 401.64 g/mol, XLogP of 7.00, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,2R)-2-(2-dodecan-3-yloxyphenyl)cyclopropyl]methyl]butanamide is sourced from PubChem (CID 70274375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).