[4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene

C22H31FN4O2 — CID 142930542

IUPAC[4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.Nc1cccc(N2CCN(CCCCNOC=O)CC2)c1
InChIInChI=1S/C15H24N4O2.C7H7F/c16-14-4-3-5-15(12-14)19-10-8-18(9-11-19)7-2-1-6-17-21-13-20;1-6-2-4-7(8)5-3-6/h3-5,12-13,17H,1-2,6-11,16H2;2-5H,1H3
InChIKeyACCJAMWLMJOXBC-UHFFFAOYSA-N
MW402.51 g/mol
LogP2.98
Rot. Bonds8

About [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene

[4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene (PubChem CID 142930542) has the molecular formula C22H31FN4O2 and a molecular weight of 402.51 g/mol. Its IUPAC name is [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name[4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene
PubChem CID142930542
Molecular FormulaC22H31FN4O2
Molecular Weight402.51 g/mol
Exact Mass402.24
IUPAC Name[4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene
SMILESCc1ccc(F)cc1.Nc1cccc(N2CCN(CCCCNOC=O)CC2)c1
InChIInChI=1S/C15H24N4O2.C7H7F/c16-14-4-3-5-15(12-14)19-10-8-18(9-11-19)7-2-1-6-17-21-13-20;1-6-2-4-7(8)5-3-6/h3-5,12-13,17H,1-2,6-11,16H2;2-5H,1H3
InChIKeyACCJAMWLMJOXBC-UHFFFAOYSA-N
XLogP2.98
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.51
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024
ethane;formaldehyde;N-methyl-3-[4-[4-(methylamino)butyl]piperazin-1-yl]aniline;propanal;1,4-xylene
CID 142972317
3-[4-(2-fluoroethyl)piperazin-1-yl]aniline
CID 80694905
2-methoxy-5-methyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 55662172
3-[(4-fluorophenyl)sulfonylamino]-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]propanamide
CID 55662298
formaldehyde;N-[3-[4-[4-(methylamino)butyl]piperazin-1-yl]phenyl]acetamide;1,4-xylene
CID 142930555
4-[4-(3-methylphenyl)piperazin-1-yl]-N-propan-2-ylbutan-1-amine
CID 60851356
2,5-dimethyl-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 86981700
N-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-N'-(4-methylphenyl)oxamide
CID 42390454
5-[4-(3-chlorophenyl)piperazin-1-yl]-N-methylpentan-1-amine
CID 62424615
4-methyl-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]benzenesulfonamide;hydrochloride
CID 67014612
2-methoxyethyl 2,4-dimethyl-5-[4-[4-(3-methylphenyl)piperazin-1-yl]butylcarbamoyl]-1H-pyrrole-3-carboxylate
CID 46474300

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene?
The IUPAC name of [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene (CID 142930542) is [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene.
What is the SMILES notation for [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene?
The canonical SMILES for [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene is Cc1ccc(F)cc1.Nc1cccc(N2CCN(CCCCNOC=O)CC2)c1.
What is the InChIKey of [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene?
The InChIKey is ACCJAMWLMJOXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O2.C7H7F/c16-14-4-3-5-15(12-14)19-10-8-18(9-11-19)7-2-1-6-17-21-13-20;1-6-2-4-7(8)5-3-6/h3-5,12-13,17H,1-2,6-11,16H2;2-5H,1H3.
What are the key properties of [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene?
[4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene has a molecular weight of 402.51 g/mol, XLogP of 2.98, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-aminophenyl)piperazin-1-yl]butylamino] formate;1-fluoro-4-methylbenzene is sourced from PubChem (CID 142930542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).