4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride

C17H29Cl2N3O — CID 119835753

IUPAC4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)NCc1ccc(CN2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-18-10-4-5-17(21)19-13-15-6-8-16(9-7-15)14-20-11-2-3-12-20;;/h6-9,18H,2-5,10-14H2,1H3,(H,19,21);2*1H
InChIKeyAZBXOTAWZFLJFI-UHFFFAOYSA-N
MW362.35 g/mol
LogP2.74
Rot. Bonds8

About 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride

4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride (PubChem CID 119835753) has the molecular formula C17H29Cl2N3O and a molecular weight of 362.35 g/mol. Its IUPAC name is 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
PubChem CID119835753
Molecular FormulaC17H29Cl2N3O
Molecular Weight362.35 g/mol
Exact Mass361.17
IUPAC Name4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
SMILESCNCCCC(=O)NCc1ccc(CN2CCCC2)cc1.Cl.Cl
InChIInChI=1S/C17H27N3O.2ClH/c1-18-10-4-5-17(21)19-13-15-6-8-16(9-7-15)14-20-11-2-3-12-20;;/h6-9,18H,2-5,10-14H2,1H3,(H,19,21);2*1H
InChIKeyAZBXOTAWZFLJFI-UHFFFAOYSA-N
XLogP2.74
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 52.74
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

4-(methylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]butanamide
CID 119836186
N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-4-(methylamino)butanamide;trihydrochloride
CID 119901607
4-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride
CID 119867300
2,2-dimethyl-N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]propanamide
CID 32758147
N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-(methylamino)acetamide
CID 120704106
N-[4-oxo-4-[[4-(piperidin-1-ylmethyl)phenyl]methylamino]butyl]cyclopropanecarboxamide
CID 39994439
4-(methylamino)-N-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]butanamide
CID 119749212
N-[4-[[4-[(4-methylpiperidin-1-yl)methyl]phenyl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 38046570
2-(2-methoxyethylamino)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide;dihydrochloride
CID 119836256
4-(methylamino)-N-[3-(piperidin-1-ylmethyl)phenyl]butanamide;dihydrochloride
CID 119852953
1-amino-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119867290
N-[[4-(dimethylamino)phenyl]methyl]-4-(methylamino)butanamide
CID 61248604

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The IUPAC name of 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride (CID 119835753) is 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The canonical SMILES for 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride is CNCCCC(=O)NCc1ccc(CN2CCCC2)cc1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
The InChIKey is AZBXOTAWZFLJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.2ClH/c1-18-10-4-5-17(21)19-13-15-6-8-16(9-7-15)14-20-11-2-3-12-20;;/h6-9,18H,2-5,10-14H2,1H3,(H,19,21);2*1H.
What are the key properties of 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride?
4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride has a molecular weight of 362.35 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119835753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).