trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide

C21H38N4O2 — CID 147045920

IUPACtrans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide
SMILESCCCCN(C)Cc1cn[nH]c1[C@@H]1CCC(C)(C)[C@@H](C(=O)NCCOC)C1
InChIInChI=1S/C21H38N4O2/c1-6-7-11-25(4)15-17-14-23-24-19(17)16-8-9-21(2,3)18(13-16)20(26)22-10-12-27-5/h14,16,18H,6-13,15H2,1-5H3,(H,22,26)(H,23,24)/t16-,18-/m1/s1
InChIKeyBAJGFFZYPTVLCT-SJLPKXTDSA-N
MW378.56 g/mol
LogP3.31
Rot. Bonds10

About trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide

trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide (PubChem CID 147045920) has the molecular formula C21H38N4O2 and a molecular weight of 378.56 g/mol. Its IUPAC name is trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide
PubChem CID147045920
Molecular FormulaC21H38N4O2
Molecular Weight378.56 g/mol
Exact Mass378.30
IUPAC Nametrans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide
SMILESCCCCN(C)Cc1cn[nH]c1[C@@H]1CCC(C)(C)[C@@H](C(=O)NCCOC)C1
InChIInChI=1S/C21H38N4O2/c1-6-7-11-25(4)15-17-14-23-24-19(17)16-8-9-21(2,3)18(13-16)20(26)22-10-12-27-5/h14,16,18H,6-13,15H2,1-5H3,(H,22,26)(H,23,24)/t16-,18-/m1/s1
InChIKeyBAJGFFZYPTVLCT-SJLPKXTDSA-N
XLogP3.31
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methoxyethyl)-N~4a~-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-oxo-1,3,4,5,6,7-hexahydro-4a(2H)-quinolinecarboxamide
CID 91925207
(1R,2S,5S,10S,14R,15R,23R)-1,2,8,8,15,22,22-heptamethyl-N-(3-morpholin-4-ylpropyl)-19,20-diazahexacyclo[12.11.0.02,11.05,10.015,23.017,21]pentacosa-11,17(21),18-triene-5-carboxamide
CID 127033045
(5S)-N-[[1-(2,2-dimethylmorpholin-4-yl)cyclohexyl]methyl]-4,5,6,7-tetrahydro-1H-indazole-5-carboxamide
CID 164637916
3-N-ethyl-3-N,2,2-trimethyl-1-N-(3-methylbutyl)-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1,3-dicarboxamide;bis(2,2,2-trifluoroacetic acid)
CID 131985948
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]propanamide
CID 53613192
N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
CID 90460416
cis-(1R,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
CID 90460417
(1S)-2,2-dimethyl-5-[4-({methyl[2-(methylamino)ethyl]amino}methyl)-1H-pyrazol-3-yl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
CID 118674217
cis-(1S,5S)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
CID 118674248
(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-({methyl[2-(methylamino)ethyl]amino}methyl)-1H-pyrazol-3-yl]cyclohexane-1-carboxamide
CID 118674249
(5R,8R)-N-(3-methoxypropyl)-3,3-dimethyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-oxaspiro[4.5]decane-6-carboxamide
CID 118685699
N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
CID 118685702

Frequently Asked Questions

What is the IUPAC name of trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide (CID 147045920) is trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide is CCCCN(C)Cc1cn[nH]c1[C@@H]1CCC(C)(C)[C@@H](C(=O)NCCOC)C1.
What is the InChIKey of trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide?
The InChIKey is BAJGFFZYPTVLCT-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H38N4O2/c1-6-7-11-25(4)15-17-14-23-24-19(17)16-8-9-21(2,3)18(13-16)20(26)22-10-12-27-5/h14,16,18H,6-13,15H2,1-5H3,(H,22,26)(H,23,24)/t16-,18-/m1/s1.
What are the key properties of trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide?
trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide has a molecular weight of 378.56 g/mol, XLogP of 3.31, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,5R)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-N-(2-methoxyethyl)-2,2-dimethylcyclohexane-1-carboxamide is sourced from PubChem (CID 147045920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).