(2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one

C18H18INO — CID 7034207

IUPAC(2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one
SMILESO=C1CCC[C@@H]1[C@H](Nc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C18H18INO/c19-14-9-11-15(12-10-14)20-18(13-5-2-1-3-6-13)16-7-4-8-17(16)21/h1-3,5-6,9-12,16,18,20H,4,7-8H2/t16-,18+/m0/s1
InChIKeyDGQNMZQQSHHYKF-FUHWJXTLSA-N
MW391.25 g/mol
LogP4.81
Rot. Bonds4

About (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one

(2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one (PubChem CID 7034207) has the molecular formula C18H18INO and a molecular weight of 391.25 g/mol. Its IUPAC name is (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one.

Molecular Properties

Compound Name(2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one
PubChem CID7034207
Molecular FormulaC18H18INO
Molecular Weight391.25 g/mol
Exact Mass391.04
IUPAC Name(2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one
SMILESO=C1CCC[C@@H]1[C@H](Nc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C18H18INO/c19-14-9-11-15(12-10-14)20-18(13-5-2-1-3-6-13)16-7-4-8-17(16)21/h1-3,5-6,9-12,16,18,20H,4,7-8H2/t16-,18+/m0/s1
InChIKeyDGQNMZQQSHHYKF-FUHWJXTLSA-N
XLogP4.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.25
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[(R)-anilino(phenyl)methyl]cyclohexan-1-one
CID 948246
(2R)-2-[(S)-anilino(phenyl)methyl]cycloheptan-1-one
CID 101375640
(2R)-2-[(R)-(4-chloroanilino)-phenylmethyl]cyclohexan-1-one
CID 851711
2-[(4-methoxyanilino)-phenylmethyl]cycloheptan-1-one
CID 101057458
2-[phenyl-[4-(trifluoromethoxy)anilino]methyl]cyclohexan-1-one
CID 102346346
(2R)-2-[(S)-anilino-[4-(trifluoromethyl)phenyl]methyl]cyclohexan-1-one
CID 102075036
(2S)-2-[(R)-(4-fluorophenyl)-(4-methylanilino)methyl]cyclopentan-1-one
CID 7207153
(2S)-2-[(R)-(4-chlorophenyl)-(4-methylanilino)methyl]cyclohexan-1-one
CID 139241341
2-[anilino-(2-chlorophenyl)methyl]cyclohexan-1-one
CID 74412349
2-[anilino-(2-bromophenyl)methyl]cyclohexan-1-one
CID 141404305
2-[(S)-(4-methoxyanilino)-(4-methylphenyl)methyl]cyclohexan-1-one
CID 134926686
(2R)-2-[(R)-hydroxy(phenyl)methyl]cyclohexan-1-one
CID 7038954

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one?
The IUPAC name of (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one (CID 7034207) is (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one.
What is the SMILES notation for (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one?
The canonical SMILES for (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one is O=C1CCC[C@@H]1[C@H](Nc1ccc(I)cc1)c1ccccc1.
What is the InChIKey of (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one?
The InChIKey is DGQNMZQQSHHYKF-FUHWJXTLSA-N. The full InChI is InChI=1S/C18H18INO/c19-14-9-11-15(12-10-14)20-18(13-5-2-1-3-6-13)16-7-4-8-17(16)21/h1-3,5-6,9-12,16,18,20H,4,7-8H2/t16-,18+/m0/s1.
What are the key properties of (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one?
(2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one has a molecular weight of 391.25 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(S)-(4-iodoanilino)-phenylmethyl]cyclopentan-1-one is sourced from PubChem (CID 7034207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).