trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide

C26H42N2O3 — CID 100715354

IUPACtrans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@]1(C(=O)Nc2ccc(OCCCN3CCCCCC3)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C26H42N2O3/c1-3-19-31-26(15-8-10-22(2)21-26)25(29)27-23-11-13-24(14-12-23)30-20-9-18-28-16-6-4-5-7-17-28/h11-14,22H,3-10,15-21H2,1-2H3,(H,27,29)/t22-,26+/m1/s1
InChIKeyJRHCBICLQWPNQT-GJZUVCINSA-N
MW430.63 g/mol
LogP5.65
Rot. Bonds10

About trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide

trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide (PubChem CID 100715354) has the molecular formula C26H42N2O3 and a molecular weight of 430.63 g/mol. Its IUPAC name is trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
PubChem CID100715354
Molecular FormulaC26H42N2O3
Molecular Weight430.63 g/mol
Exact Mass430.32
IUPAC Nametrans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide
SMILESCCCO[C@@]1(C(=O)Nc2ccc(OCCCN3CCCCCC3)cc2)CCC[C@@H](C)C1
InChIInChI=1S/C26H42N2O3/c1-3-19-31-26(15-8-10-22(2)21-26)25(29)27-23-11-13-24(14-12-23)30-20-9-18-28-16-6-4-5-7-17-28/h11-14,22H,3-10,15-21H2,1-2H3,(H,27,29)/t22-,26+/m1/s1
InChIKeyJRHCBICLQWPNQT-GJZUVCINSA-N
XLogP5.65
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.65
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

cis-(1S,3S)-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]-1-propoxycyclohexane-1-carboxamide
CID 100715258
cis-(1R,3R)-1-methoxy-3-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100706654
cis-(1S,3S)-3-methyl-1-propoxy-N-(4-propoxyphenyl)cyclohexane-1-carboxamide
CID 100714327
trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-(3-morpholin-4-ylpropoxy)phenyl]cyclohexane-1-carboxamide
CID 100732921
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-methyl-1-propoxycyclohexane-1-carboxamide
CID 100716765
trans-(1R,3S)-1-methoxy-3-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]cyclohexane-1-carboxamide
CID 100706271
4-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-1-propoxycyclohexane-1-carboxamide
CID 133246433
trans-(1R,3S)-1-methoxy-3-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]cyclohexane-1-carboxamide
CID 125060712
N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-1-propoxycyclopentane-1-carboxamide
CID 133246343
N-[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]-1-ethoxy-3-methylcyclohexane-1-carboxamide
CID 133246824
trans-(1R,3S)-3-methyl-N-(4-phenylmethoxyphenyl)-1-propoxycyclohexane-1-carboxamide
CID 100714548
trans-(1S,3R)-1-ethoxy-3-methyl-N-[4-[2-[(2S)-2-methylpiperidin-1-yl]ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100732660

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide (CID 100715354) is trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide is CCCO[C@@]1(C(=O)Nc2ccc(OCCCN3CCCCCC3)cc2)CCC[C@@H](C)C1.
What is the InChIKey of trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide?
The InChIKey is JRHCBICLQWPNQT-GJZUVCINSA-N. The full InChI is InChI=1S/C26H42N2O3/c1-3-19-31-26(15-8-10-22(2)21-26)25(29)27-23-11-13-24(14-12-23)30-20-9-18-28-16-6-4-5-7-17-28/h11-14,22H,3-10,15-21H2,1-2H3,(H,27,29)/t22-,26+/m1/s1.
What are the key properties of trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide?
trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide has a molecular weight of 430.63 g/mol, XLogP of 5.65, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3R)-N-[4-[3-(azepan-1-yl)propoxy]phenyl]-3-methyl-1-propoxycyclohexane-1-carboxamide is sourced from PubChem (CID 100715354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).