4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde

C13H17N3O2 — CID 28748690

IUPAC4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
SMILESCc1cc(C(=O)N2CCN(C=O)CC2)ccc1N
InChIInChI=1S/C13H17N3O2/c1-10-8-11(2-3-12(10)14)13(18)16-6-4-15(9-17)5-7-16/h2-3,8-9H,4-7,14H2,1H3
InChIKeyMSSPIMUAIOXHIQ-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.49
Rot. Bonds2

About 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde

4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde (PubChem CID 28748690) has the molecular formula C13H17N3O2 and a molecular weight of 247.30 g/mol. Its IUPAC name is 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
PubChem CID28748690
Molecular FormulaC13H17N3O2
Molecular Weight247.30 g/mol
Exact Mass247.13
IUPAC Name4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde
SMILESCc1cc(C(=O)N2CCN(C=O)CC2)ccc1N
InChIInChI=1S/C13H17N3O2/c1-10-8-11(2-3-12(10)14)13(18)16-6-4-15(9-17)5-7-16/h2-3,8-9H,4-7,14H2,1H3
InChIKeyMSSPIMUAIOXHIQ-UHFFFAOYSA-N
XLogP0.49
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-amino-4-bromobenzoyl)piperazine-1-carbaldehyde
CID 39451903
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]-cyclopropylmethanone
CID 60939271
4-[1-(3,4-dimethylbenzoyl)piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 113003765
(4-amino-3-methylphenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103821216
3-[4-(4-amino-3-methylbenzoyl)piperazin-1-yl]propanoic acid
CID 61160837
(4-amino-3-methylphenyl)-[(3S,5S)-3,5-dimethylpiperidin-1-yl]methanone
CID 30076126
(4-amino-3-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28748715
4-[4-(pyrrolidine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109044219
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
(4-amino-3-methylphenyl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 78983514
4-[3-(4-methylpiperazine-1-carbonyl)benzoyl]piperazine-1-carbaldehyde
CID 109053495

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde (CID 28748690) is 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde is Cc1cc(C(=O)N2CCN(C=O)CC2)ccc1N.
What is the InChIKey of 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde?
The InChIKey is MSSPIMUAIOXHIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2/c1-10-8-11(2-3-12(10)14)13(18)16-6-4-15(9-17)5-7-16/h2-3,8-9H,4-7,14H2,1H3.
What are the key properties of 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde?
4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde has a molecular weight of 247.30 g/mol, XLogP of 0.49, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-amino-3-methylbenzoyl)piperazine-1-carbaldehyde is sourced from PubChem (CID 28748690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).