N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide

C22H35NO3 — CID 100731598

IUPACN-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide
SMILESCCOC1(C(=O)Nc2cc(C)c(O[C@H](C)CC)c(C)c2)CCCCCC1
InChIInChI=1S/C22H35NO3/c1-6-18(5)26-20-16(3)14-19(15-17(20)4)23-21(24)22(25-7-2)12-10-8-9-11-13-22/h14-15,18H,6-13H2,1-5H3,(H,23,24)/t18-/m1/s1
InChIKeyGFRVXDIPPWGXQN-GOSISDBHSA-N
MW361.53 g/mol
LogP5.55
Rot. Bonds7

About N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide

N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide (PubChem CID 100731598) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide
PubChem CID100731598
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC NameN-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide
SMILESCCOC1(C(=O)Nc2cc(C)c(O[C@H](C)CC)c(C)c2)CCCCCC1
InChIInChI=1S/C22H35NO3/c1-6-18(5)26-20-16(3)14-19(15-17(20)4)23-21(24)22(25-7-2)12-10-8-9-11-13-22/h14-15,18H,6-13H2,1-5H3,(H,23,24)/t18-/m1/s1
InChIKeyGFRVXDIPPWGXQN-GOSISDBHSA-N
XLogP5.55
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycyclopentane-1-carboxamide
CID 100730131
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-methoxycyclohexane-1-carboxamide
CID 100704236
trans-(1S,3R)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 100733660
N-[4-[(2R)-butan-2-yl]oxyphenyl]-1-ethoxycyclopentane-1-carboxamide
CID 100729496
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100717133
N-(4-butan-2-yloxy-3,5-dimethylphenyl)-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 133246436
trans-(1R,3S)-N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 125061201
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 100674689
N-[4-[(2S)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(4-fluorophenyl)cyclohexane-1-carboxamide
CID 100674701
N-(3,5-dimethyl-4-propan-2-yloxyphenyl)-1-methoxycycloheptane-1-carboxamide
CID 100705167
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673683
N-(4-butan-2-yloxy-3,5-dimethylphenyl)-1-(4-chlorophenyl)cyclopentane-1-carboxamide
CID 133188311

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide (CID 100731598) is N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide is CCOC1(C(=O)Nc2cc(C)c(O[C@H](C)CC)c(C)c2)CCCCCC1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide?
The InChIKey is GFRVXDIPPWGXQN-GOSISDBHSA-N. The full InChI is InChI=1S/C22H35NO3/c1-6-18(5)26-20-16(3)14-19(15-17(20)4)23-21(24)22(25-7-2)12-10-8-9-11-13-22/h14-15,18H,6-13H2,1-5H3,(H,23,24)/t18-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide?
N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide has a molecular weight of 361.53 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]oxy-3,5-dimethylphenyl]-1-ethoxycycloheptane-1-carboxamide is sourced from PubChem (CID 100731598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).