cis-(1R,3S)-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 148598174

IUPACcis-(1R,3S)-5-[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]c1C1C[C@H](C(=O)NCCOC)C(C)(C)[C@H](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)/t18?,20-,21+
InChIKeyNBZHCOIJMCOAKK-VCSGRIEYSA-N
MW479.67 g/mol
LogP2.30
Rot. Bonds14

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

cis-(1R,3S)-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 148598174) has the molecular formula C25H45N5O4 and a molecular weight of 479.67 g/mol. Its IUPAC name is cis-(1R,3S)-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 Namecis-(1R,3S)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide
PubChem CID148598174
Molecular FormulaC25H45N5O4
Molecular Weight479.67 g/mol
Exact Mass479.35
IUPAC Namecis-(1R,3S)-5-[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]c1C1C[C@H](C(=O)NCCOC)C(C)(C)[C@H](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)/t18?,20-,21+
InChIKeyNBZHCOIJMCOAKK-VCSGRIEYSA-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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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-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 cis-(1R,3S)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide (CID 148598174) is cis-(1R,3S)-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 cis-(1R,3S)-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 cis-(1R,3S)-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]c1C1C[C@H](C(=O)NCCOC)C(C)(C)[C@H](C(=O)NCCOC)C1.
What is the InChIKey of cis-(1R,3S)-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-VCSGRIEYSA-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)/t18?,20-,21+.
What are the key properties of cis-(1R,3S)-5-[4-[[butyl(methyl)amino]methyl]-1H-pyrazol-5-yl]-1-N,3-N-bis(2-methoxyethyl)-2,2-dimethylcyclohexane-1,3-dicarboxamide?
cis-(1R,3S)-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 cis-(1R,3S)-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 148598174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).