2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide

C20H30N6O — CID 140673420

IUPAC2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCCC1/C(N)=N/c1ccc(CCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H30N6O/c21-19(17-5-4-14-26(17)20(22)23)24-16-9-6-15(7-10-16)8-11-18(27)25-12-2-1-3-13-25/h6-7,9-10,17H,1-5,8,11-14H2,(H2,21,24)(H3,22,23)
InChIKeyAHJAYVCIESEYHU-UHFFFAOYSA-N
MW370.50 g/mol
LogP1.98
Rot. Bonds5

About 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide

2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide (PubChem CID 140673420) has the molecular formula C20H30N6O and a molecular weight of 370.50 g/mol. Its IUPAC name is 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide.

Molecular Properties

Compound Name2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide
PubChem CID140673420
Molecular FormulaC20H30N6O
Molecular Weight370.50 g/mol
Exact Mass370.25
IUPAC Name2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide
SMILES[H]/N=C(\N)N1CCCC1/C(N)=N/c1ccc(CCC(=O)N2CCCCC2)cc1
InChIInChI=1S/C20H30N6O/c21-19(17-5-4-14-26(17)20(22)23)24-16-9-6-15(7-10-16)8-11-18(27)25-12-2-1-3-13-25/h6-7,9-10,17H,1-5,8,11-14H2,(H2,21,24)(H3,22,23)
InChIKeyAHJAYVCIESEYHU-UHFFFAOYSA-N
XLogP1.98
TPSA111.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[4-(3-morpholin-4-yl-3-oxopropyl)phenyl]pyrrolidine-1-carboximidamide;hydrobromide
CID 19599231
(2R)-1-[3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 90291269
(2R)-1-carbamimidoyl-N-(4-decylphenyl)pyrrolidine-2-carboxamide
CID 118734406
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-(3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 25113615
1-pyrrolidin-1-yl-3-(4-pyrrolidin-1-ylphenyl)propan-1-one
CID 110647409
4-[3-(4-carbamimidoylphenyl)propanoyl]piperazine-1-carboxylic acid
CID 22010102
4-fluoro-2-N'-[4-(trifluoromethoxy)phenyl]piperidine-1,2-dicarboximidamide;hydrochloride
CID 140856312
3-cyclohexyl-1-[4-[3-(4-hydroxyphenyl)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 134708657
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
4-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]benzenecarboximidamide
CID 158136961
(3R)-1-carbamimidoyl-N-(4-decylphenyl)piperidine-3-carboxamide
CID 169298692
(2S)-1-[3-(4-ethylphenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 61136304

Frequently Asked Questions

What is the IUPAC name of 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide?
The IUPAC name of 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide (CID 140673420) is 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide.
What is the SMILES notation for 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide?
The canonical SMILES for 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide is [H]/N=C(\N)N1CCCC1/C(N)=N/c1ccc(CCC(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide?
The InChIKey is AHJAYVCIESEYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O/c21-19(17-5-4-14-26(17)20(22)23)24-16-9-6-15(7-10-16)8-11-18(27)25-12-2-1-3-13-25/h6-7,9-10,17H,1-5,8,11-14H2,(H2,21,24)(H3,22,23).
What are the key properties of 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide?
2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide has a molecular weight of 370.50 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N'-[4-(3-oxo-3-piperidin-1-ylpropyl)phenyl]pyrrolidine-1,2-dicarboximidamide is sourced from PubChem (CID 140673420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).