(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide

C28H45N3O — CID 70792439

IUPAC(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCCCC2CCCCC2)cc1
InChIInChI=1S/C28H45N3O/c1-30-27(29)26-17-12-22-31(26)28(32)25-20-18-24(19-21-25)16-9-6-4-2-3-5-8-13-23-14-10-7-11-15-23/h18-21,23,26H,2-17,22H2,1H3,(H2,29,30)/t26-/m0/s1
InChIKeyXOZXJFASVQQCCQ-SANMLTNESA-N
MW439.69 g/mol
LogP6.52
Rot. Bonds12

About (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide

(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide (PubChem CID 70792439) has the molecular formula C28H45N3O and a molecular weight of 439.69 g/mol. Its IUPAC name is (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide
PubChem CID70792439
Molecular FormulaC28H45N3O
Molecular Weight439.69 g/mol
Exact Mass439.36
IUPAC Name(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide
SMILESC/N=C(\N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCCCC2CCCCC2)cc1
InChIInChI=1S/C28H45N3O/c1-30-27(29)26-17-12-22-31(26)28(32)25-20-18-24(19-21-25)16-9-6-4-2-3-5-8-13-23-14-10-7-11-15-23/h18-21,23,26H,2-17,22H2,1H3,(H2,29,30)/t26-/m0/s1
InChIKeyXOZXJFASVQQCCQ-SANMLTNESA-N
XLogP6.52
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.69
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[4-(9-cyclohexylnonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 70792444
[2-(1-aminoethenyl)pyrrolidin-1-yl]-[4-[7-(cyclohexylmethoxy)heptyl]phenyl]methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-dodecylphenyl)methanone;[2-(1-aminoethenyl)pyrrolidin-1-yl]-(4-undecylphenyl)methanone;1-[4-(9-cyclohexylnonyl)benzoyl]pyrrolidine-2-carboximidamide
CID 158954415
1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77035991
1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide
CID 75581341
[4-[7-(cyclohexylmethoxy)heptyl]phenyl]-[(2R)-2-methylpyrrolidin-1-yl]methanone
CID 129239353
(2S)-1-[4-(2-aminoethyl)benzoyl]piperidine-2-carboxylic acid
CID 66264234
methyl 1-[4-(hydroxymethyl)benzoyl]piperidine-2-carboxylate
CID 115535703
1-[4-(aminomethyl)benzoyl]-N,N-diethylpyrrolidine-2-carboxamide;hydrochloride
CID 119305873
(2S)-N-[(2R)-4-cyclohexylbutan-2-yl]-1-(4-fluorobenzoyl)pyrrolidine-2-carboxamide
CID 166843620
1-(10-cyclohexyldecyl)-4-iodobenzene
CID 129287266
4-cyclohexylbutyl 4-propylbenzoate
CID 171776256
methyl 1-[4-(methoxymethyl)benzoyl]piperidine-2-carboxylate
CID 115280090

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide?
The IUPAC name of (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide (CID 70792439) is (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide.
What is the SMILES notation for (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide?
The canonical SMILES for (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide is C/N=C(\N)[C@@H]1CCCN1C(=O)c1ccc(CCCCCCCCCC2CCCCC2)cc1.
What is the InChIKey of (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide?
The InChIKey is XOZXJFASVQQCCQ-SANMLTNESA-N. The full InChI is InChI=1S/C28H45N3O/c1-30-27(29)26-17-12-22-31(26)28(32)25-20-18-24(19-21-25)16-9-6-4-2-3-5-8-13-23-14-10-7-11-15-23/h18-21,23,26H,2-17,22H2,1H3,(H2,29,30)/t26-/m0/s1.
What are the key properties of (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide?
(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide has a molecular weight of 439.69 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide is sourced from PubChem (CID 70792439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).