N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride

C19H35Cl3N4O — CID 119901607

IUPACN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride
SMILESCCN1CCN(Cc2ccc(CNC(=O)CCCNC)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H32N4O.3ClH/c1-3-22-11-13-23(14-12-22)16-18-8-6-17(7-9-18)15-21-19(24)5-4-10-20-2;;;/h6-9,20H,3-5,10-16H2,1-2H3,(H,21,24);3*1H
InChIKeyVDKNCJOEZAJZRX-UHFFFAOYSA-N
MW441.88 g/mol
LogP2.71
Rot. Bonds9

About N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride

N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride (PubChem CID 119901607) has the molecular formula C19H35Cl3N4O and a molecular weight of 441.88 g/mol. Its IUPAC name is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride.

Molecular Properties

Compound NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride
PubChem CID119901607
Molecular FormulaC19H35Cl3N4O
Molecular Weight441.88 g/mol
Exact Mass440.19
IUPAC NameN-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride
SMILESCCN1CCN(Cc2ccc(CNC(=O)CCCNC)cc2)CC1.Cl.Cl.Cl
InChIInChI=1S/C19H32N4O.3ClH/c1-3-22-11-13-23(14-12-22)16-18-8-6-17(7-9-18)15-21-19(24)5-4-10-20-2;;;/h6-9,20H,3-5,10-16H2,1-2H3,(H,21,24);3*1H
InChIKeyVDKNCJOEZAJZRX-UHFFFAOYSA-N
XLogP2.71
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.88
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
4-(2-ethoxyphenoxy)-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]butanamide
CID 55746982
4-amino-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-3-methoxybutanamide
CID 120597557
2,2-dimethyl-N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]propanamide
CID 32758147
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
N,N-diethyl-4-[[4-(methylamino)butanoylamino]methyl]benzamide;hydrochloride
CID 119712810
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
N-[[4-(dimethylamino)phenyl]methyl]-4-(methylamino)butanamide
CID 61248604
N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]cyclopropanecarboxamide
CID 39994439
N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 38046570
N-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-N',N'-dipropylpentanediamide
CID 56546425

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride?
The IUPAC name of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride (CID 119901607) is N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride.
What is the SMILES notation for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride?
The canonical SMILES for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride is CCN1CCN(Cc2ccc(CNC(=O)CCCNC)cc2)CC1.Cl.Cl.Cl.
What is the InChIKey of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride?
The InChIKey is VDKNCJOEZAJZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O.3ClH/c1-3-22-11-13-23(14-12-22)16-18-8-6-17(7-9-18)15-21-19(24)5-4-10-20-2;;;/h6-9,20H,3-5,10-16H2,1-2H3,(H,21,24);3*1H.
What are the key properties of N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride?
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride has a molecular weight of 441.88 g/mol, XLogP of 2.71, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride is sourced from PubChem (CID 119901607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).