N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide

C21H37N3O — CID 110445464

IUPACN-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide
SMILESCN1CCN(CCCCCNC(=O)C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C21H37N3O/c1-23-7-9-24(10-8-23)6-4-2-3-5-22-21(25)20-18-12-16-11-17(14-18)15-19(20)13-16/h16-20H,2-15H2,1H3,(H,22,25)
InChIKeyZERNJUCKOOYYSN-UHFFFAOYSA-N
MW347.55 g/mol
LogP2.59
Rot. Bonds7

About N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide

N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide (PubChem CID 110445464) has the molecular formula C21H37N3O and a molecular weight of 347.55 g/mol. Its IUPAC name is N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide.

Molecular Properties

Compound NameN-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide
PubChem CID110445464
Molecular FormulaC21H37N3O
Molecular Weight347.55 g/mol
Exact Mass347.29
IUPAC NameN-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide
SMILESCN1CCN(CCCCCNC(=O)C2C3CC4CC(C3)CC2C4)CC1
InChIInChI=1S/C21H37N3O/c1-23-7-9-24(10-8-23)6-4-2-3-5-22-21(25)20-18-12-16-11-17(14-18)15-19(20)13-16/h16-20H,2-15H2,1H3,(H,22,25)
InChIKeyZERNJUCKOOYYSN-UHFFFAOYSA-N
XLogP2.59
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-morpholin-4-ylethyl)adamantane-2-carboxamide
CID 51250747
N-(3-chloropropyl)adamantane-2-carboxamide
CID 81095692
N-propyladamantane-2-carboxamide
CID 78913673
N-[4-(4-methylpiperazin-1-yl)butyl]acetamide
CID 110459248
N-[4-[4-[4-amino-3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]adamantane-2-carboxamide
CID 67874719
2-(2-bicyclo[2.2.1]heptanyl)-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 54579772
N-(5-chloro-4-methylpentyl)adamantane-2-carboxamide
CID 106156810
trans-(1S,3S)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859644
cis-(1S,3R)-2,2-dimethyl-3-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]cyclopropane-1-carboxylic acid
CID 95859643
3-amino-N-(5-piperidin-1-ylpentyl)bicyclo[2.2.1]heptane-2-carboxamide;dihydrochloride
CID 119885437
N-[3-(4-methylpiperazin-1-yl)propyl]pyrrolidine-3-carboxamide
CID 55150802
N-[6-(4-methylpiperazin-1-yl)hexyl]formamide
CID 167037670

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide?
The IUPAC name of N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide (CID 110445464) is N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide.
What is the SMILES notation for N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide?
The canonical SMILES for N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide is CN1CCN(CCCCCNC(=O)C2C3CC4CC(C3)CC2C4)CC1.
What is the InChIKey of N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide?
The InChIKey is ZERNJUCKOOYYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N3O/c1-23-7-9-24(10-8-23)6-4-2-3-5-22-21(25)20-18-12-16-11-17(14-18)15-19(20)13-16/h16-20H,2-15H2,1H3,(H,22,25).
What are the key properties of N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide?
N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide has a molecular weight of 347.55 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperazin-1-yl)pentyl]adamantane-2-carboxamide is sourced from PubChem (CID 110445464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).