[5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone

C28H32N4O — CID 100652215

IUPAC[5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C28H32N4O/c29-24-13-14-26(25(21-24)28(33)32-15-7-8-16-32)30-17-19-31(20-18-30)27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-14,21,27H,7-8,15-20,29H2
InChIKeyFDBNXUOWZTUSKM-UHFFFAOYSA-N
MW440.59 g/mol
LogP4.42
Rot. Bonds5

About [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone

[5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 100652215) has the molecular formula C28H32N4O and a molecular weight of 440.59 g/mol. Its IUPAC name is [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID100652215
Molecular FormulaC28H32N4O
Molecular Weight440.59 g/mol
Exact Mass440.26
IUPAC Name[5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESNc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)N2CCCC2)c1
InChIInChI=1S/C28H32N4O/c29-24-13-14-26(25(21-24)28(33)32-15-7-8-16-32)30-17-19-31(20-18-30)27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-14,21,27H,7-8,15-20,29H2
InChIKeyFDBNXUOWZTUSKM-UHFFFAOYSA-N
XLogP4.42
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-benzhydrylpiperazin-1-yl)benzene-1,3-diamine
CID 54794978
(4-benzhydrylpiperazin-1-yl)-pyrrolidin-1-ylmethanone
CID 27087822
4-[4-amino-2-(pyrrolidine-1-carbonyl)phenyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 42671675
(5-amino-2-methylphenyl)-[4-(2-chlorophenyl)piperazin-1-yl]methanone
CID 120639418
(4-benzhydrylpiperazin-1-yl)-(2,4-dichlorophenyl)methanone
CID 1083374
(2,4-diaminophenyl)-pyrrolidin-1-ylmethanone
CID 61091444
[4-(4-amino-2-chlorophenyl)piperazin-1-yl]-phenylmethanone
CID 805199
(5-amino-3-pyridinyl)-(4-benzhydrylpiperazin-1-yl)methanone;methanol
CID 171797770
bis(4-benzhydrylpiperazin-1-yl)methanone
CID 17170426
5-amino-2-[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]benzonitrile
CID 68871969
[5-amino-2-(benzylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 100640718
2-amino-1-(4-benzhydrylpiperazin-1-yl)ethanone;dihydrochloride
CID 119826687

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone (CID 100652215) is [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone is Nc1ccc(N2CCN(C(c3ccccc3)c3ccccc3)CC2)c(C(=O)N2CCCC2)c1.
What is the InChIKey of [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is FDBNXUOWZTUSKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O/c29-24-13-14-26(25(21-24)28(33)32-15-7-8-16-32)30-17-19-31(20-18-30)27(22-9-3-1-4-10-22)23-11-5-2-6-12-23/h1-6,9-14,21,27H,7-8,15-20,29H2.
What are the key properties of [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone?
[5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 440.59 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(4-benzhydrylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 100652215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).