cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide

C22H34N2O3 — CID 100706654

IUPACcis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide
SMILESCO[C@]1(C(=O)Nc2ccc(OCCCN3CCCC3)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C22H34N2O3/c1-18-7-5-12-22(17-18,26-2)21(25)23-19-8-10-20(11-9-19)27-16-6-15-24-13-3-4-14-24/h8-11,18H,3-7,12-17H2,1-2H3,(H,23,25)/t18-,22-/m1/s1
InChIKeyTXRGIEXBGRNBBS-XMSQKQJNSA-N
MW374.53 g/mol
LogP4.09
Rot. Bonds8

About cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide

cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide (PubChem CID 100706654) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide
PubChem CID100706654
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Namecis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide
SMILESCO[C@]1(C(=O)Nc2ccc(OCCCN3CCCC3)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C22H34N2O3/c1-18-7-5-12-22(17-18,26-2)21(25)23-19-8-10-20(11-9-19)27-16-6-15-24-13-3-4-14-24/h8-11,18H,3-7,12-17H2,1-2H3,(H,23,25)/t18-,22-/m1/s1
InChIKeyTXRGIEXBGRNBBS-XMSQKQJNSA-N
XLogP4.09
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trans-(1R,3S)-1-methoxy-3-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclohexane-1-carboxamide
CID 100706271
trans-(1R,3S)-1-methoxy-3-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide
CID 125060712
trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
CID 100715354
cis-(1S,3S)-1-methoxy-N-[4-(2-methoxyethoxy)phenyl]-3-methylcyclohexane-1-carboxamide
CID 100706928
cis-(1S,3S)-N-[4-(2-bromoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100706082
trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100732921
trans-(1S,3R)-N-[4-[2-(dimethylamino)ethoxy]phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 100706109
cis-(1S,3S)-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-propoxycyclohexane-1-carboxamide
CID 100715258
N-[4-(2-amino-2-oxoethoxy)phenyl]-1-methoxy-3-methylcyclohexane-1-carboxamide
CID 133246150
cis-(1S,3S)-1-methoxy-3-methyl-N-[4-(2-oxo-2-piperidin-1-ylethoxy)phenyl]cyclohexane-1-carboxamide
CID 100705982
1-methoxy-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100702903
1-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclopentane-1-carboxamide
CID 100692055

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide (CID 100706654) is cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide is CO[C@]1(C(=O)Nc2ccc(OCCCN3CCCC3)cc2)CCC[C@@H](C)C1.
What is the InChIKey of cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide?
The InChIKey is TXRGIEXBGRNBBS-XMSQKQJNSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-18-7-5-12-22(17-18,26-2)21(25)23-19-8-10-20(11-9-19)27-16-6-15-24-13-3-4-14-24/h8-11,18H,3-7,12-17H2,1-2H3,(H,23,25)/t18-,22-/m1/s1.
What are the key properties of cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide?
cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide has a molecular weight of 374.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 100706654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).