N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

C17H20BrN3O3 — CID 109134582

IUPACN-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2CC2C(=O)N2CCN(C=O)CC2)cc1Br
InChIInChI=1S/C17H20BrN3O3/c1-11-2-3-12(8-15(11)18)19-16(23)13-9-14(13)17(24)21-6-4-20(10-22)5-7-21/h2-3,8,10,13-14H,4-7,9H2,1H3,(H,19,23)
InChIKeyAWMCZUHVCXEGCN-UHFFFAOYSA-N
MW394.27 g/mol
LogP1.63
Rot. Bonds4

About N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide

N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (PubChem CID 109134582) has the molecular formula C17H20BrN3O3 and a molecular weight of 394.27 g/mol. Its IUPAC name is N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
PubChem CID109134582
Molecular FormulaC17H20BrN3O3
Molecular Weight394.27 g/mol
Exact Mass393.07
IUPAC NameN-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
SMILESCc1ccc(NC(=O)C2CC2C(=O)N2CCN(C=O)CC2)cc1Br
InChIInChI=1S/C17H20BrN3O3/c1-11-2-3-12(8-15(11)18)19-16(23)13-9-14(13)17(24)21-6-4-20(10-22)5-7-21/h2-3,8,10,13-14H,4-7,9H2,1H3,(H,19,23)
InChIKeyAWMCZUHVCXEGCN-UHFFFAOYSA-N
XLogP1.63
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.27
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dimethylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134555
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134621
2-(4-formylpiperazine-1-carbonyl)-N-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 109134584
N-(3,4-dimethylphenyl)-2-(4-ethylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134387
N-(2,6-diethylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134564
4-[2-(4-formylpiperazine-1-carbonyl)cyclopropanecarbonyl]piperazine-1-carbaldehyde
CID 109134481
N-(3-bromo-4-methylphenyl)-1-(cyclobutanecarbonyl)piperidine-4-carboxamide
CID 113007435
N-(3,4-dimethylphenyl)-2-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)cyclopropane-1-carboxamide
CID 109138752
N-(2-cyanophenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide
CID 109134639
2-(4-formylpiperazine-1-carbonyl)-N-(2-methoxyethyl)cyclopropane-1-carboxamide
CID 109132908
2-(4-ethylpiperazine-1-carbonyl)-N-(4-methylphenyl)cyclopropane-1-carboxamide
CID 109134381
2-(azepane-1-carbonyl)-N-(3-bromophenyl)cyclopropane-1-carboxamide
CID 109140751

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The IUPAC name of N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide (CID 109134582) is N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is Cc1ccc(NC(=O)C2CC2C(=O)N2CCN(C=O)CC2)cc1Br.
What is the InChIKey of N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
The InChIKey is AWMCZUHVCXEGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrN3O3/c1-11-2-3-12(8-15(11)18)19-16(23)13-9-14(13)17(24)21-6-4-20(10-22)5-7-21/h2-3,8,10,13-14H,4-7,9H2,1H3,(H,19,23).
What are the key properties of N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide?
N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide has a molecular weight of 394.27 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-methylphenyl)-2-(4-formylpiperazine-1-carbonyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 109134582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).