N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide

C22H35NO3 — CID 100714064

IUPACN-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide
SMILESCCCOC1(C(=O)Nc2ccc(OCC(C)C)c(C)c2)CCCCCC1
InChIInChI=1S/C22H35NO3/c1-5-14-26-22(12-8-6-7-9-13-22)21(24)23-19-10-11-20(18(4)15-19)25-16-17(2)3/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H,23,24)
InChIKeyAKJQQDKKOUPTMN-UHFFFAOYSA-N
MW361.53 g/mol
LogP5.49
Rot. Bonds8

About N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide

N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide (PubChem CID 100714064) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide.

Molecular Properties

Compound NameN-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide
PubChem CID100714064
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC NameN-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide
SMILESCCCOC1(C(=O)Nc2ccc(OCC(C)C)c(C)c2)CCCCCC1
InChIInChI=1S/C22H35NO3/c1-5-14-26-22(12-8-6-7-9-13-22)21(24)23-19-10-11-20(18(4)15-19)25-16-17(2)3/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H,23,24)
InChIKeyAKJQQDKKOUPTMN-UHFFFAOYSA-N
XLogP5.49
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-methoxy-3-methylphenyl)-1-propoxycyclopentane-1-carboxamide
CID 100712623
N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-(4-methylphenyl)cyclohexane-1-carboxamide
CID 100672586
N-(3-chloro-4-propoxyphenyl)-1-propoxycyclopentane-1-carboxamide
CID 100712883
1-(4-fluorophenyl)-N-[3-methyl-4-(2-methylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100674556
1-ethoxy-N-(3-methyl-4-phenylmethoxyphenyl)cycloheptane-1-carboxamide
CID 100731535
methyl 2-ethoxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 100766696
[2-cyano-4-[(1-propoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100767323
[2-cyano-4-[(1-propoxycycloheptanecarbonyl)amino]phenyl] acetate
CID 100767545
N-[4-methoxy-3-(trifluoromethyl)phenyl]-1-propoxycycloheptane-1-carboxamide
CID 100767379
N-(3-cyano-4-methoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100767233
methyl 2-butan-2-yloxy-5-[(1-propoxycyclopentanecarbonyl)amino]benzoate
CID 133205414
N-[3-cyano-4-(2-methylpropoxy)phenyl]-1-methoxycyclohexane-1-carboxamide
CID 100756310

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide?
The IUPAC name of N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide (CID 100714064) is N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide.
What is the SMILES notation for N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide?
The canonical SMILES for N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide is CCCOC1(C(=O)Nc2ccc(OCC(C)C)c(C)c2)CCCCCC1.
What is the InChIKey of N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide?
The InChIKey is AKJQQDKKOUPTMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO3/c1-5-14-26-22(12-8-6-7-9-13-22)21(24)23-19-10-11-20(18(4)15-19)25-16-17(2)3/h10-11,15,17H,5-9,12-14,16H2,1-4H3,(H,23,24).
What are the key properties of N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide?
N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide has a molecular weight of 361.53 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-methyl-4-(2-methylpropoxy)phenyl]-1-propoxycycloheptane-1-carboxamide is sourced from PubChem (CID 100714064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).