cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide

C22H32N2O3 — CID 131938008

IUPACcis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide
SMILESC=C(C)COc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)NCCCC
InChIInChI=1S/C22H32N2O3/c1-4-5-14-23-21(25)17-10-6-7-11-18(17)22(26)24-19-12-8-9-13-20(19)27-15-16(2)3/h8-9,12-13,17-18H,2,4-7,10-11,14-15H2,1,3H3,(H,23,25)(H,24,26)/t17-,18+/m1/s1
InChIKeyKQYAPOGGKDMSGE-MSOLQXFVSA-N
MW372.51 g/mol
LogP4.30
Rot. Bonds9

About cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide

cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide (PubChem CID 131938008) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide
PubChem CID131938008
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Namecis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide
SMILESC=C(C)COc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)NCCCC
InChIInChI=1S/C22H32N2O3/c1-4-5-14-23-21(25)17-10-6-7-11-18(17)22(26)24-19-12-8-9-13-20(19)27-15-16(2)3/h8-9,12-13,17-18H,2,4-7,10-11,14-15H2,1,3H3,(H,23,25)(H,24,26)/t17-,18+/m1/s1
InChIKeyKQYAPOGGKDMSGE-MSOLQXFVSA-N
XLogP4.30
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide?
The IUPAC name of cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide (CID 131938008) is cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide.
What is the SMILES notation for cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide?
The canonical SMILES for cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide is C=C(C)COc1ccccc1NC(=O)[C@H]1CCCC[C@H]1C(=O)NCCCC.
What is the InChIKey of cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide?
The InChIKey is KQYAPOGGKDMSGE-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-4-5-14-23-21(25)17-10-6-7-11-18(17)22(26)24-19-12-8-9-13-20(19)27-15-16(2)3/h8-9,12-13,17-18H,2,4-7,10-11,14-15H2,1,3H3,(H,23,25)(H,24,26)/t17-,18+/m1/s1.
What are the key properties of cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide?
cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide has a molecular weight of 372.51 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-1-N-butyl-2-N-[2-(2-methylprop-2-enoxy)phenyl]cyclohexane-1,2-dicarboxamide is sourced from PubChem (CID 131938008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).