4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide

C19H23IN2O — CID 67553986

IUPAC4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide
SMILESNC(=O)C1C=CC(I)(C2CCN(Cc3ccccc3)CC2)C=C1
InChIInChI=1S/C19H23IN2O/c20-19(10-6-16(7-11-19)18(21)23)17-8-12-22(13-9-17)14-15-4-2-1-3-5-15/h1-7,10-11,16-17H,8-9,12-14H2,(H2,21,23)
InChIKeyCIGQPTNBZVNRPF-UHFFFAOYSA-N
MW422.31 g/mol
LogP3.30
Rot. Bonds4

About 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide

4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide (PubChem CID 67553986) has the molecular formula C19H23IN2O and a molecular weight of 422.31 g/mol. Its IUPAC name is 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide
PubChem CID67553986
Molecular FormulaC19H23IN2O
Molecular Weight422.31 g/mol
Exact Mass422.09
IUPAC Name4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide
SMILESNC(=O)C1C=CC(I)(C2CCN(Cc3ccccc3)CC2)C=C1
InChIInChI=1S/C19H23IN2O/c20-19(10-6-16(7-11-19)18(21)23)17-8-12-22(13-9-17)14-15-4-2-1-3-5-15/h1-7,10-11,16-17H,8-9,12-14H2,(H2,21,23)
InChIKeyCIGQPTNBZVNRPF-UHFFFAOYSA-N
XLogP3.30
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)ethanone
CID 910923
2-(1-benzylpiperidin-4-yl)-2-fluoroacetic acid
CID 81357739
1-benzyl-3-hydroxypiperidine-4-carboxamide
CID 146447166
1-benzylpiperidine-4-carbonyl chloride
CID 18919767
1-[(3R)-1-benzylpyrrolidin-3-yl]cyclopropan-1-amine
CID 11171961
3-(1-benzylpiperidin-4-yl)-2,2-diphenylpropanamide
CID 19970196
(1-benzyl-4-cyclopropylpiperidin-4-yl)methyl carbamate
CID 175201473
1-benzylpiperidine-4-carbothioic S-acid
CID 154705821
9-(1-benzylpyrrolidin-3-yl)fluoren-9-ol
CID 122392287
2-[4-[(4-phenylpiperidin-1-yl)methyl]phenyl]acetamide
CID 70002970
2-[4-(4-benzylpiperazine-1-carbonyl)piperidin-1-yl]acetamide
CID 16909130
1-benzyl-5-hydroxyazepane-4-carboxylic acid
CID 83488362

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide?
The IUPAC name of 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide (CID 67553986) is 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide.
What is the SMILES notation for 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide?
The canonical SMILES for 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide is NC(=O)C1C=CC(I)(C2CCN(Cc3ccccc3)CC2)C=C1.
What is the InChIKey of 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide?
The InChIKey is CIGQPTNBZVNRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IN2O/c20-19(10-6-16(7-11-19)18(21)23)17-8-12-22(13-9-17)14-15-4-2-1-3-5-15/h1-7,10-11,16-17H,8-9,12-14H2,(H2,21,23).
What are the key properties of 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide?
4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide has a molecular weight of 422.31 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzylpiperidin-4-yl)-4-iodocyclohexa-2,5-diene-1-carboxamide is sourced from PubChem (CID 67553986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).