5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide

C25H45N5O4 — CID 148598173

IUPAC5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide
SMILESCCCCN(C)Cc1cn[nH]c1C1CC(C(=O)NCCOC)C(C)(C)C(C(=O)NCCOC)C1
InChIInChI=1S/C25H45N5O4/c1-7-8-11-30(4)17-19-16-28-29-22(19)18-14-20(23(31)26-9-12-33-5)25(2,3)21(15-18)24(32)27-10-13-34-6/h16,18,20-21H,7-15,17H2,1-6H3,(H,26,31)(H,27,32)(H,28,29)
InChIKeyNBZHCOIJMCOAKK-UHFFFAOYSA-N
MW479.67 g/mol
LogP2.30
Rot. Bonds14

About 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide

5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide (PubChem CID 148598173) has the molecular formula C25H45N5O4 and a molecular weight of 479.67 g/mol. Its IUPAC name is 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide.

Molecular Properties

Compound Name5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide
PubChem CID148598173
Molecular FormulaC25H45N5O4
Molecular Weight479.67 g/mol
Exact Mass479.35
IUPAC Name5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide
SMILESCCCCN(C)Cc1cn[nH]c1C1CC(C(=O)NCCOC)C(C)(C)C(C(=O)NCCOC)C1
InChIInChI=1S/C25H45N5O4/c1-7-8-11-30(4)17-19-16-28-29-22(19)18-14-20(23(31)26-9-12-33-5)25(2,3)21(15-18)24(32)27-10-13-34-6/h16,18,20-21H,7-15,17H2,1-6H3,(H,26,31)(H,27,32)(H,28,29)
InChIKeyNBZHCOIJMCOAKK-UHFFFAOYSA-N
XLogP2.30
TPSA108.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.67
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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
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
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
(1R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
CID 118685704
1-N,3-N,2,2-tetramethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methylpropyl)cyclohexane-1,3-dicarboxamide
CID 118688345
2-methyl-8-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]-2-azaspiro[4.5]decan-1-one
CID 118688353

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide?
The IUPAC name of 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide (CID 148598173) is 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide.
What is the SMILES notation for 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide?
The canonical SMILES for 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide is CCCCN(C)Cc1cn[nH]c1C1CC(C(=O)NCCOC)C(C)(C)C(C(=O)NCCOC)C1.
What is the InChIKey of 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide?
The InChIKey is NBZHCOIJMCOAKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45N5O4/c1-7-8-11-30(4)17-19-16-28-29-22(19)18-14-20(23(31)26-9-12-33-5)25(2,3)21(15-18)24(32)27-10-13-34-6/h16,18,20-21H,7-15,17H2,1-6H3,(H,26,31)(H,27,32)(H,28,29).
What are the key properties of 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide?
5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide has a molecular weight of 479.67 g/mol, XLogP of 2.30, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide is sourced from PubChem (CID 148598173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).