N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide

C26H35NO3 — CID 100714152

IUPACN-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide
SMILESCCCOC1(C(=O)Nc2cc(C)c(OCc3ccccc3)c(C)c2)CCCCCC1
InChIInChI=1S/C26H35NO3/c1-4-16-30-26(14-10-5-6-11-15-26)25(28)27-23-17-20(2)24(21(3)18-23)29-19-22-12-8-7-9-13-22/h7-9,12-13,17-18H,4-6,10-11,14-16,19H2,1-3H3,(H,27,28)
InChIKeyPLXLSBLTXUEAHT-UHFFFAOYSA-N
MW409.57 g/mol
LogP6.34
Rot. Bonds8

About N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide

N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide (PubChem CID 100714152) has the molecular formula C26H35NO3 and a molecular weight of 409.57 g/mol. Its IUPAC name is N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide
PubChem CID100714152
Molecular FormulaC26H35NO3
Molecular Weight409.57 g/mol
Exact Mass409.26
IUPAC NameN-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide
SMILESCCCOC1(C(=O)Nc2cc(C)c(OCc3ccccc3)c(C)c2)CCCCCC1
InChIInChI=1S/C26H35NO3/c1-4-16-30-26(14-10-5-6-11-15-26)25(28)27-23-17-20(2)24(21(3)18-23)29-19-22-12-8-7-9-13-22/h7-9,12-13,17-18H,4-6,10-11,14-16,19H2,1-3H3,(H,27,28)
InChIKeyPLXLSBLTXUEAHT-UHFFFAOYSA-N
XLogP6.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.57
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methylcyclopentane-1-carboxamide
CID 100692444
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100669967
1-ethoxy-N-(3-methyl-4-phenylmethoxyphenyl)cycloheptane-1-carboxamide
CID 100731535
trans-(1S,3R)-N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100707497
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100678872
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100665172
1-ethoxy-N-(4-phenylmethoxyphenyl)cycloheptane-1-carboxamide
CID 100731226
1-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)cycloheptane-1-carboxamide
CID 100705123
N-(4-methoxy-3-methylphenyl)-1-propoxycyclopentane-1-carboxamide
CID 100712623
N-(4-butoxy-3,5-dimethylphenyl)-1-phenylcyclohexane-1-carboxamide
CID 100669904
N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide
CID 100714064
trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100714548

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide?
The IUPAC name of N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide (CID 100714152) is N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide.
What is the SMILES notation for N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide?
The canonical SMILES for N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide is CCCOC1(C(=O)Nc2cc(C)c(OCc3ccccc3)c(C)c2)CCCCCC1.
What is the InChIKey of N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide?
The InChIKey is PLXLSBLTXUEAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35NO3/c1-4-16-30-26(14-10-5-6-11-15-26)25(28)27-23-17-20(2)24(21(3)18-23)29-19-22-12-8-7-9-13-22/h7-9,12-13,17-18H,4-6,10-11,14-16,19H2,1-3H3,(H,27,28).
What are the key properties of N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide?
N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide has a molecular weight of 409.57 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-4-phenylmethoxyphenyl)-1-propoxycycloheptane-1-carboxamide is sourced from PubChem (CID 100714152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).