[4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone

C25H32ClIN4O2 — CID 89242456

IUPAC[4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone
SMILES[H]/N=C(\c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccc(CN(C)I)o3)CC2)CC1
InChIInChI=1S/C25H32ClIN4O2/c1-29(27)16-22-6-7-23(33-22)17-30-12-8-20(9-13-30)25(32)31-14-10-19(11-15-31)24(28)18-2-4-21(26)5-3-18/h2-7,19-20,28H,8-17H2,1H3/b28-24+
InChIKeyFDPMLWBXMHPONC-ZZIIXHQDSA-N
MW582.91 g/mol
LogP5.23
Rot. Bonds7

About [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone

[4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone (PubChem CID 89242456) has the molecular formula C25H32ClIN4O2 and a molecular weight of 582.91 g/mol. Its IUPAC name is [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone
PubChem CID89242456
Molecular FormulaC25H32ClIN4O2
Molecular Weight582.91 g/mol
Exact Mass582.13
IUPAC Name[4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone
SMILES[H]/N=C(\c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccc(CN(C)I)o3)CC2)CC1
InChIInChI=1S/C25H32ClIN4O2/c1-29(27)16-22-6-7-23(33-22)17-30-12-8-20(9-13-30)25(32)31-14-10-19(11-15-31)24(28)18-2-4-21(26)5-3-18/h2-7,19-20,28H,8-17H2,1H3/b28-24+
InChIKeyFDPMLWBXMHPONC-ZZIIXHQDSA-N
XLogP5.23
TPSA63.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.91
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

lithium;1-[[5-[(dimethylamino)methyl]furan-2-yl]methyl]piperidine-4-carboxylate;methane
CID 160568375
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-morpholin-4-ylmethanone
CID 4535496
[1-[[3-(4-chlorophenyl)-1,2-oxazol-5-yl]methyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134018458
4-[1-[(4-chlorophenyl)methyl]piperidine-4-carbonyl]piperazine-1-carbaldehyde
CID 45018644
(4-chlorophenyl)-[1-(piperidine-4-carbonyl)piperidin-4-yl]methanone;(4-chlorophenyl)-[1-[1-(pyridin-4-ylmethyl)piperidine-4-carbonyl]piperidin-4-yl]methanone
CID 161046033
(4-chlorophenyl)-[4-[[5-(methoxymethyl)furan-2-yl]methyl]piperazin-1-yl]methanone
CID 84592898
1-(4-chlorophenyl)-2-[1-[1-[(2-methyl-4-pyridinyl)methyl]piperidine-4-carbonyl]piperidin-4-yl]ethanone
CID 70311595
[1-[(2-amino-4-pyridinyl)methyl]piperidin-4-yl]-[4-(3-methylpyridine-2-carboximidoyl)piperidin-1-yl]methanone
CID 142137751
[1-[(2-aminopyrimidin-5-yl)methyl]piperidin-4-yl]-[4-(quinoxaline-2-carboximidoyl)piperidin-1-yl]methanone
CID 89080320
[1-[(4-ethylphenyl)methyl]piperidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 807342
(4-chlorophenyl)-[1-(piperidine-4-carbonyl)piperidin-4-yl]methanone;(4-chlorophenyl)-piperidin-4-ylmethanone;hydrochloride
CID 160738469
[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 45014849

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone?
The IUPAC name of [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone (CID 89242456) is [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone.
What is the SMILES notation for [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone?
The canonical SMILES for [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone is [H]/N=C(\c1ccc(Cl)cc1)C1CCN(C(=O)C2CCN(Cc3ccc(CN(C)I)o3)CC2)CC1.
What is the InChIKey of [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone?
The InChIKey is FDPMLWBXMHPONC-ZZIIXHQDSA-N. The full InChI is InChI=1S/C25H32ClIN4O2/c1-29(27)16-22-6-7-23(33-22)17-30-12-8-20(9-13-30)25(32)31-14-10-19(11-15-31)24(28)18-2-4-21(26)5-3-18/h2-7,19-20,28H,8-17H2,1H3/b28-24+.
What are the key properties of [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone?
[4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 582.91 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorobenzenecarboximidoyl)piperidin-1-yl]-[1-[[5-[[iodo(methyl)amino]methyl]furan-2-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 89242456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).