trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

C21H39N5O2 — CID 118674249

IUPACtrans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1[C@@H]1CCC(C)(C)[C@@H](C(=O)NCCCOC)C1
InChIInChI=1S/C21H39N5O2/c1-21(2)8-7-16(13-18(21)20(27)23-9-6-12-28-5)19-17(14-24-25-19)15-26(4)11-10-22-3/h14,16,18,22H,6-13,15H2,1-5H3,(H,23,27)(H,24,25)/t16-,18-/m1/s1
InChIKeyONCALBFEQPJSOQ-SJLPKXTDSA-N
MW393.58 g/mol
LogP2.12
Rot. Bonds11

About trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 118674249) has the molecular formula C21H39N5O2 and a molecular weight of 393.58 g/mol. Its IUPAC name is trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
PubChem CID118674249
Molecular FormulaC21H39N5O2
Molecular Weight393.58 g/mol
Exact Mass393.31
IUPAC Nametrans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1[C@@H]1CCC(C)(C)[C@@H](C(=O)NCCCOC)C1
InChIInChI=1S/C21H39N5O2/c1-21(2)8-7-16(13-18(21)20(27)23-9-6-12-28-5)19-17(14-24-25-19)15-26(4)11-10-22-3/h14,16,18,22H,6-13,15H2,1-5H3,(H,23,27)(H,24,25)/t16-,18-/m1/s1
InChIKeyONCALBFEQPJSOQ-SJLPKXTDSA-N
XLogP2.12
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 52.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (CID 118674249) is trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is CNCCN(C)Cc1cn[nH]c1[C@@H]1CCC(C)(C)[C@@H](C(=O)NCCCOC)C1.
What is the InChIKey of trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The InChIKey is ONCALBFEQPJSOQ-SJLPKXTDSA-N. The full InChI is InChI=1S/C21H39N5O2/c1-21(2)8-7-16(13-18(21)20(27)23-9-6-12-28-5)19-17(14-24-25-19)15-26(4)11-10-22-3/h14,16,18,22H,6-13,15H2,1-5H3,(H,23,27)(H,24,25)/t16-,18-/m1/s1.
What are the key properties of trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 393.58 g/mol, XLogP of 2.12, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,5R)-N-(3-methoxypropyl)-2,2-dimethyl-5-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118674249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).