1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide

C24H39N3O — CID 75581341

IUPAC1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide
SMILES[H]/N=C(\N)C1CCCN1C(=O)c1ccc(CCCCCCCCCCCC)cc1
InChIInChI=1S/C24H39N3O/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)24(28)27-19-12-14-22(27)23(25)26/h15-18,22H,2-14,19H2,1H3,(H3,25,26)
InChIKeyDHYWGRWKWDDFMU-UHFFFAOYSA-N
MW385.60 g/mol
LogP5.69
Rot. Bonds13

About 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide

1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide (PubChem CID 75581341) has the molecular formula C24H39N3O and a molecular weight of 385.60 g/mol. Its IUPAC name is 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide
PubChem CID75581341
Molecular FormulaC24H39N3O
Molecular Weight385.60 g/mol
Exact Mass385.31
IUPAC Name1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide
SMILES[H]/N=C(\N)C1CCCN1C(=O)c1ccc(CCCCCCCCCCCC)cc1
InChIInChI=1S/C24H39N3O/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)24(28)27-19-12-14-22(27)23(25)26/h15-18,22H,2-14,19H2,1H3,(H3,25,26)
InChIKeyDHYWGRWKWDDFMU-UHFFFAOYSA-N
XLogP5.69
TPSA70.18 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.60
LogP ≤ 55.69
H-Bond Donors ≤ 52
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

[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
(2R)-1-carbamimidoyl-N-(4-decylphenyl)pyrrolidine-2-carboxamide
CID 118734406
butyl (2S)-2-(4-octylbenzoyl)pyrrolidine-1-carboxylate
CID 162786126
(2S)-1-[4-(9-cyclohexylnonyl)benzoyl]-N'-methylpyrrolidine-2-carboximidamide
CID 70792439
N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 4529748
(2S)-1-carbamimidoyl-N-[(4-octylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 118734407
N-[5-(1,3-benzodioxol-5-yl)-1,3,4-thiadiazol-2-yl]-1-(4-hexylbenzoyl)pyrrolidine-2-carboxamide
CID 3447228
1-(4-ethylbenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77035991
(2S)-1-(4-undecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007817
(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007794
(4-butylphenyl)-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11965048
ethyl (2S)-1-(4-decoxybenzoyl)pyrrolidine-2-carboxylate
CID 56622228

Frequently Asked Questions

What is the IUPAC name of 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide?
The IUPAC name of 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide (CID 75581341) is 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide is [H]/N=C(\N)C1CCCN1C(=O)c1ccc(CCCCCCCCCCCC)cc1.
What is the InChIKey of 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide?
The InChIKey is DHYWGRWKWDDFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H39N3O/c1-2-3-4-5-6-7-8-9-10-11-13-20-15-17-21(18-16-20)24(28)27-19-12-14-22(27)23(25)26/h15-18,22H,2-14,19H2,1H3,(H3,25,26).
What are the key properties of 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide?
1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide has a molecular weight of 385.60 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-dodecylbenzoyl)pyrrolidine-2-carboximidamide is sourced from PubChem (CID 75581341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).