4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride

C19H33Cl2N3O — CID 119845148

IUPAC4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)NCc1ccccc1CN1CCC(C)CC1.Cl.Cl
InChIInChI=1S/C19H31N3O.2ClH/c1-16-9-12-22(13-10-16)15-18-7-4-3-6-17(18)14-21-19(23)8-5-11-20-2;;/h3-4,6-7,16,20H,5,8-15H2,1-2H3,(H,21,23);2*1H
InChIKeyVCNLJXUPGUOFIX-UHFFFAOYSA-N
MW390.40 g/mol
LogP3.38
Rot. Bonds8

About 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride

4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride (PubChem CID 119845148) has the molecular formula C19H33Cl2N3O and a molecular weight of 390.40 g/mol. Its IUPAC name is 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
PubChem CID119845148
Molecular FormulaC19H33Cl2N3O
Molecular Weight390.40 g/mol
Exact Mass389.20
IUPAC Name4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)NCc1ccccc1CN1CCC(C)CC1.Cl.Cl
InChIInChI=1S/C19H31N3O.2ClH/c1-16-9-12-22(13-10-16)15-18-7-4-3-6-17(18)14-21-19(23)8-5-11-20-2;;/h3-4,6-7,16,20H,5,8-15H2,1-2H3,(H,21,23);2*1H
InChIKeyVCNLJXUPGUOFIX-UHFFFAOYSA-N
XLogP3.38
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 119845171
3-(2-aminophenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 120612330
2-(4-methylphenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 46469858
2-(4-aminophenyl)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]acetamide
CID 119845145
N-[3-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-3-oxopropyl]furan-2-carboxamide
CID 55710554
N-[[2-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]-4-methylsulfanylbutanamide
CID 111697205
(E)-N-[2-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-2-oxoethyl]-3-phenylprop-2-enamide
CID 55710492
N-[(2-fluorophenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119679682
2-amino-2-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 119845143
2-methyl-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]benzamide
CID 46476891
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119835753
N-[4-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]-2,2-dimethylpropanamide
CID 55714907

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride?
The IUPAC name of 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride (CID 119845148) is 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride is CNCCCC(=O)NCc1ccccc1CN1CCC(C)CC1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride?
The InChIKey is VCNLJXUPGUOFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O.2ClH/c1-16-9-12-22(13-10-16)15-18-7-4-3-6-17(18)14-21-19(23)8-5-11-20-2;;/h3-4,6-7,16,20H,5,8-15H2,1-2H3,(H,21,23);2*1H.
What are the key properties of 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride?
4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride has a molecular weight of 390.40 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119845148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).