4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide

C21H30N4O — CID 175361850

IUPAC4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide
SMILESCC(Nc1ccc(N2CCN(C)C(C)C2)cc1)c1ccccc1.NC=O
InChIInChI=1S/C20H27N3.CH3NO/c1-16-15-23(14-13-22(16)3)20-11-9-19(10-12-20)21-17(2)18-7-5-4-6-8-18;2-1-3/h4-12,16-17,21H,13-15H2,1-3H3;1H,(H2,2,3)
InChIKeyDXCUOZDIWXNDEY-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.10
Rot. Bonds4

About 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide

4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide (PubChem CID 175361850) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide.

Molecular Properties

Compound Name4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide
PubChem CID175361850
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide
SMILESCC(Nc1ccc(N2CCN(C)C(C)C2)cc1)c1ccccc1.NC=O
InChIInChI=1S/C20H27N3.CH3NO/c1-16-15-23(14-13-22(16)3)20-11-9-19(10-12-20)21-17(2)18-7-5-4-6-8-18;2-1-3/h4-12,16-17,21H,13-15H2,1-3H3;1H,(H2,2,3)
InChIKeyDXCUOZDIWXNDEY-UHFFFAOYSA-N
XLogP3.10
TPSA61.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,4-dimethylpiperazin-1-yl)benzaldehyde
CID 63609039
2-(3,4-dimethylpiperazin-1-yl)-N-methyl-1-phenylpropan-1-amine
CID 63610006
4-[(3S)-3,4-dimethylpiperazin-1-yl]benzene-1,2-diamine
CID 21032415
[4-(1-phenylethylamino)phenyl]methanol
CID 112706513
3-[4-(1-phenylethylamino)phenyl]-1H-imidazol-2-one
CID 60934772
(1S)-1-[2-(3,4-dimethylpiperazin-1-yl)phenyl]ethanol
CID 63610426
N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]-4-phenylbenzamide
CID 125042587
2-N-[4-(4-methylpiperazin-1-yl)phenyl]-4-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112890634
N-[4-[4-(2-oxo-1-phenylethyl)piperazin-1-yl]phenyl]-2-phenylpropanamide
CID 143452958
2-[4-(4-methylpiperidin-1-yl)anilino]-2-phenyl-N-propan-2-ylacetamide
CID 55914592
4-(4-acetamidophenyl)-N-(1-phenylethyl)piperazine-1-carboxamide
CID 113107336
N-(1-phenylethyl)-4-propylaniline
CID 43078217

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide?
The IUPAC name of 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide (CID 175361850) is 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide.
What is the SMILES notation for 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide?
The canonical SMILES for 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide is CC(Nc1ccc(N2CCN(C)C(C)C2)cc1)c1ccccc1.NC=O.
What is the InChIKey of 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide?
The InChIKey is DXCUOZDIWXNDEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3.CH3NO/c1-16-15-23(14-13-22(16)3)20-11-9-19(10-12-20)21-17(2)18-7-5-4-6-8-18;2-1-3/h4-12,16-17,21H,13-15H2,1-3H3;1H,(H2,2,3).
What are the key properties of 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide?
4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide has a molecular weight of 354.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylpiperazin-1-yl)-N-(1-phenylethyl)aniline;formamide is sourced from PubChem (CID 175361850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).