N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide

C20H33N3O — CID 60580118

IUPACN-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C20H33N3O/c1-3-4-5-6-7-11-20(24)21-19-10-8-9-18(16-19)17-23-14-12-22(2)13-15-23/h8-10,16H,3-7,11-15,17H2,1-2H3,(H,21,24)
InChIKeyVPEUMBZOBGCQKR-UHFFFAOYSA-N
MW331.50 g/mol
LogP3.73
Rot. Bonds9

About N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide

N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide (PubChem CID 60580118) has the molecular formula C20H33N3O and a molecular weight of 331.50 g/mol. Its IUPAC name is N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide.

Molecular Properties

Compound NameN-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
PubChem CID60580118
Molecular FormulaC20H33N3O
Molecular Weight331.50 g/mol
Exact Mass331.26
IUPAC NameN-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide
SMILESCCCCCCCC(=O)Nc1cccc(CN2CCN(C)CC2)c1
InChIInChI=1S/C20H33N3O/c1-3-4-5-6-7-11-20(24)21-19-10-8-9-18(16-19)17-23-14-12-22(2)13-15-23/h8-10,16H,3-7,11-15,17H2,1-2H3,(H,21,24)
InChIKeyVPEUMBZOBGCQKR-UHFFFAOYSA-N
XLogP3.73
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.50
LogP ≤ 53.73
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

4-amino-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]butanamide
CID 119902624
N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 60755428
N-(3-ethylphenyl)decanamide
CID 4053743
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
4-(azepan-1-yl)-N-[3-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 131936661
N-[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]hexanamide
CID 37359459
3-(2-aminophenyl)-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]propanamide
CID 120613542
2-cyclopentyl-N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]acetamide
CID 60580220
N-[3-(chloromethyl)phenyl]hexanamide
CID 114293212
2-[3-(hexanoylamino)phenyl]acetic acid
CID 65345952
4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
1-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pentan-1-one
CID 143584979

Frequently Asked Questions

What is the IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide?
The IUPAC name of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide (CID 60580118) is N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide.
What is the SMILES notation for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide?
The canonical SMILES for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide is CCCCCCCC(=O)Nc1cccc(CN2CCN(C)CC2)c1.
What is the InChIKey of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide?
The InChIKey is VPEUMBZOBGCQKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O/c1-3-4-5-6-7-11-20(24)21-19-10-8-9-18(16-19)17-23-14-12-22(2)13-15-23/h8-10,16H,3-7,11-15,17H2,1-2H3,(H,21,24).
What are the key properties of N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide?
N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide has a molecular weight of 331.50 g/mol, XLogP of 3.73, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]octanamide is sourced from PubChem (CID 60580118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).