4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide

C22H26BrN7O — CID 166319625

IUPAC4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide
SMILESCN(C)CC1CCN(c2ccc(NC(=O)c3ccc(Br)cc3-n3cnnn3)cc2)CC1
InChIInChI=1S/C22H26BrN7O/c1-28(2)14-16-9-11-29(12-10-16)19-6-4-18(5-7-19)25-22(31)20-8-3-17(23)13-21(20)30-15-24-26-27-30/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,31)
InChIKeyLUTAXUXLUDTDJS-UHFFFAOYSA-N
MW484.40 g/mol
LogP3.46
Rot. Bonds6

About 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide

4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide (PubChem CID 166319625) has the molecular formula C22H26BrN7O and a molecular weight of 484.40 g/mol. Its IUPAC name is 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide
PubChem CID166319625
Molecular FormulaC22H26BrN7O
Molecular Weight484.40 g/mol
Exact Mass483.14
IUPAC Name4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide
SMILESCN(C)CC1CCN(c2ccc(NC(=O)c3ccc(Br)cc3-n3cnnn3)cc2)CC1
InChIInChI=1S/C22H26BrN7O/c1-28(2)14-16-9-11-29(12-10-16)19-6-4-18(5-7-19)25-22(31)20-8-3-17(23)13-21(20)30-15-24-26-27-30/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,31)
InChIKeyLUTAXUXLUDTDJS-UHFFFAOYSA-N
XLogP3.46
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-[4-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966964
N-(4-bromophenyl)-4-chloro-2-(tetrazol-1-yl)benzamide
CID 42571314
5-bromo-2-chloro-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 40622208
1-[5-bromo-2-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]ethanone
CID 82966882
trans-(1R,2R)-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-methylcyclopropane-1-carboxamide
CID 95981037
5-bromo-2-methoxy-N-[4-methoxy-3-(tetrazol-1-yl)phenyl]benzamide
CID 50776873
methyl 2-[1-[4-chloro-2-(tetrazol-1-yl)benzoyl]piperidin-4-yl]acetate
CID 52902961
2,4-dimethyl-N-[4-(tetrazol-1-yl)phenyl]benzamide
CID 26729305
5-bromo-2-(tetrazol-1-yl)-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]benzamide
CID 71708594
(4-bromo-2-fluorophenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 60954864
4-fluoro-N-(4-propan-2-ylphenyl)-2-(tetrazol-1-yl)benzamide
CID 42568845
ethyl 4-[[4-chloro-2-(tetrazol-1-yl)benzoyl]amino]benzoate
CID 42582252

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide?
The IUPAC name of 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide (CID 166319625) is 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide.
What is the SMILES notation for 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide?
The canonical SMILES for 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide is CN(C)CC1CCN(c2ccc(NC(=O)c3ccc(Br)cc3-n3cnnn3)cc2)CC1.
What is the InChIKey of 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide?
The InChIKey is LUTAXUXLUDTDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN7O/c1-28(2)14-16-9-11-29(12-10-16)19-6-4-18(5-7-19)25-22(31)20-8-3-17(23)13-21(20)30-15-24-26-27-30/h3-8,13,15-16H,9-12,14H2,1-2H3,(H,25,31).
What are the key properties of 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide?
4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide has a molecular weight of 484.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[4-[4-[(dimethylamino)methyl]piperidin-1-yl]phenyl]-2-(tetrazol-1-yl)benzamide is sourced from PubChem (CID 166319625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).