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

C17H28N4O — CID 119901440

IUPAC3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C17H28N4O/c1-14(18)11-17(22)19-12-15-3-5-16(6-4-15)13-21-9-7-20(2)8-10-21/h3-6,14H,7-13,18H2,1-2H3,(H,19,22)
InChIKeyNLBWLSSDOJIRSP-UHFFFAOYSA-N
MW304.44 g/mol
LogP0.79
Rot. Bonds6

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

3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide (PubChem CID 119901440) has the molecular formula C17H28N4O and a molecular weight of 304.44 g/mol. Its IUPAC name is 3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide.

Molecular Properties

Compound Name3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
PubChem CID119901440
Molecular FormulaC17H28N4O
Molecular Weight304.44 g/mol
Exact Mass304.23
IUPAC Name3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
SMILESCC(N)CC(=O)NCc1ccc(CN2CCN(C)CC2)cc1
InChIInChI=1S/C17H28N4O/c1-14(18)11-17(22)19-12-15-3-5-16(6-4-15)13-21-9-7-20(2)8-10-21/h3-6,14H,7-13,18H2,1-2H3,(H,19,22)
InChIKeyNLBWLSSDOJIRSP-UHFFFAOYSA-N
XLogP0.79
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide
CID 119867293
(2S)-2-amino-4-methyl-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pentanamide
CID 119901452
2-methyl-3-(methylamino)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 119901426
3-amino-N-[(4-hydroxyphenyl)methyl]butanamide
CID 114332164
2-(cyclopropylmethylamino)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]acetamide
CID 119901424
3-(4-fluorophenyl)-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]propanamide
CID 55841098
4-amino-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]pentanamide
CID 120565344
3-amino-N-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide
CID 119867445
3-amino-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119847390
4-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methoxybutanamide
CID 120597557
N-[(4-chlorophenyl)methyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 8896530
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546425

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide?
The IUPAC name of 3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide (CID 119901440) is 3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide.
What is the SMILES notation for 3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide?
The canonical SMILES for 3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide is CC(N)CC(=O)NCc1ccc(CN2CCN(C)CC2)cc1.
What is the InChIKey of 3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide?
The InChIKey is NLBWLSSDOJIRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O/c1-14(18)11-17(22)19-12-15-3-5-16(6-4-15)13-21-9-7-20(2)8-10-21/h3-6,14H,7-13,18H2,1-2H3,(H,19,22).
What are the key properties of 3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide?
3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide has a molecular weight of 304.44 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]butanamide is sourced from PubChem (CID 119901440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).