N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide

C17H26BrN3O — CID 119899083

IUPACN-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H26BrN3O/c1-19-10-2-3-17(22)20-16-8-11-21(12-9-16)13-14-4-6-15(18)7-5-14/h4-7,16,19H,2-3,8-13H2,1H3,(H,20,22)
InChIKeyVSXIFPNPMCKHEZ-UHFFFAOYSA-N
MW368.32 g/mol
LogP2.53
Rot. Bonds7

About N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide

N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide (PubChem CID 119899083) has the molecular formula C17H26BrN3O and a molecular weight of 368.32 g/mol. Its IUPAC name is N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide.

Molecular Properties

Compound NameN-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide
PubChem CID119899083
Molecular FormulaC17H26BrN3O
Molecular Weight368.32 g/mol
Exact Mass367.13
IUPAC NameN-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide
SMILESCNCCCC(=O)NC1CCN(Cc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H26BrN3O/c1-19-10-2-3-17(22)20-16-8-11-21(12-9-16)13-14-4-6-15(18)7-5-14/h4-7,16,19H,2-3,8-13H2,1H3,(H,20,22)
InChIKeyVSXIFPNPMCKHEZ-UHFFFAOYSA-N
XLogP2.53
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.32
LogP ≤ 52.53
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-amino-N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]butanamide;dihydrochloride
CID 119899114
7-amino-N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]heptanamide
CID 119899075
N-[1-(4-bromophenyl)pyrrolidin-3-yl]-4-(methylamino)butanamide
CID 119876236
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119899112
1-amino-N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]cyclopropane-1-carboxamide
CID 119899073
1-[(4-bromophenyl)methyl]-N-methylpiperidin-4-amine;hydrochloride
CID 119923471
3-[(4-bromophenyl)sulfonylamino]-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]propanamide
CID 55960822
3-amino-N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-2-methylbutanamide
CID 120504323
N-(1-benzylpiperidin-4-yl)-4-bromobenzamide
CID 1103952
4-amino-N-(1-benzylpiperidin-4-yl)butanamide;dihydrochloride
CID 119827625
4-bromo-N-[3-[[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzamide
CID 60550207
N-(1-benzylpiperidin-4-yl)-3-(3-bromophenyl)propanamide
CID 127122392

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide?
The IUPAC name of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide (CID 119899083) is N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide.
What is the SMILES notation for N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide?
The canonical SMILES for N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide is CNCCCC(=O)NC1CCN(Cc2ccc(Br)cc2)CC1.
What is the InChIKey of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide?
The InChIKey is VSXIFPNPMCKHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN3O/c1-19-10-2-3-17(22)20-16-8-11-21(12-9-16)13-14-4-6-15(18)7-5-14/h4-7,16,19H,2-3,8-13H2,1H3,(H,20,22).
What are the key properties of N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide?
N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide has a molecular weight of 368.32 g/mol, XLogP of 2.53, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4-bromophenyl)methyl]piperidin-4-yl]-4-(methylamino)butanamide is sourced from PubChem (CID 119899083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).