N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide

C13H16BrN3O2 — CID 23848858

IUPACN-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C13H16BrN3O2/c1-10-8-11(14)2-3-12(10)15-13(19)17-6-4-16(9-18)5-7-17/h2-3,8-9H,4-7H2,1H3,(H,15,19)
InChIKeyQYLSOMMRKHEGGC-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.06
Rot. Bonds2

About N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide

N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide (PubChem CID 23848858) has the molecular formula C13H16BrN3O2 and a molecular weight of 326.19 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide
PubChem CID23848858
Molecular FormulaC13H16BrN3O2
Molecular Weight326.19 g/mol
Exact Mass325.04
IUPAC NameN-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide
SMILESCc1cc(Br)ccc1NC(=O)N1CCN(C=O)CC1
InChIInChI=1S/C13H16BrN3O2/c1-10-8-11(14)2-3-12(10)15-13(19)17-6-4-16(9-18)5-7-17/h2-3,8-9H,4-7H2,1H3,(H,15,19)
InChIKeyQYLSOMMRKHEGGC-UHFFFAOYSA-N
XLogP2.06
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S,5S)-N-(4-bromo-2-methylphenyl)-3,5-dimethylpiperidine-1-carboxamide
CID 51945173
ethyl 2-[4-[(4-bromo-2-methylphenyl)carbamoyl]piperazin-1-yl]acetate
CID 3721507
N-(4-bromo-2-methylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)piperazine-1-carboxamide
CID 113114627
N-(4-bromo-2-methylphenyl)-4-cyano-4-phenylpiperidine-1-carboxamide
CID 3822406
5-bromo-2-[(4-methylpiperazine-1-carbonyl)amino]benzoic acid
CID 62074359
N-(4-bromo-2-methylphenyl)-3-(4-methylpiperazin-1-yl)-3-oxopropanamide
CID 108944464
4-formyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3736870
N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958504
1-(4-bromo-2-methylphenyl)-3-(2-methylphenyl)urea
CID 108894214
N-(4-bromo-2-methylphenyl)prop-2-enamide
CID 43134251
N-(4-bromo-2-methylphenyl)-2-(prop-2-enylamino)acetamide
CID 78908308
2-[1-[(5-bromo-2-methylphenyl)carbamoyl]piperidin-4-yl]acetic acid
CID 79611094

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide (CID 23848858) is N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide is Cc1cc(Br)ccc1NC(=O)N1CCN(C=O)CC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide?
The InChIKey is QYLSOMMRKHEGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3O2/c1-10-8-11(14)2-3-12(10)15-13(19)17-6-4-16(9-18)5-7-17/h2-3,8-9H,4-7H2,1H3,(H,15,19).
What are the key properties of N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide?
N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide has a molecular weight of 326.19 g/mol, XLogP of 2.06, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-4-formylpiperazine-1-carboxamide is sourced from PubChem (CID 23848858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).