4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide

C18H21N3 — CID 62133576

IUPAC4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(c3ccccc3)C2)cc1
InChIInChI=1S/C18H21N3/c19-18(20)16-8-6-14(7-9-16)12-21-11-10-17(13-21)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H3,19,20)
InChIKeySMTUPOIWRPGETR-UHFFFAOYSA-N
MW279.39 g/mol
LogP2.96
Rot. Bonds4

About 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide

4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide (PubChem CID 62133576) has the molecular formula C18H21N3 and a molecular weight of 279.39 g/mol. Its IUPAC name is 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
PubChem CID62133576
Molecular FormulaC18H21N3
Molecular Weight279.39 g/mol
Exact Mass279.17
IUPAC Name4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(c3ccccc3)C2)cc1
InChIInChI=1S/C18H21N3/c19-18(20)16-8-6-14(7-9-16)12-21-11-10-17(13-21)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H3,19,20)
InChIKeySMTUPOIWRPGETR-UHFFFAOYSA-N
XLogP2.96
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625797
4-(3-phenylpyrrolidin-1-yl)benzenecarboximidamide
CID 62132830
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
CID 79175339
4-[(3-hydroxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 61434714
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63170241
4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
1-[(4-fluorophenyl)methyl]-3-phenylpyrrolidine
CID 60603464
4-[[4-(dimethylamino)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43586087
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 103496375
4-[(4-phenylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 146018012
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzenecarboximidamide
CID 24699878

Frequently Asked Questions

What is the IUPAC name of 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide (CID 62133576) is 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCC(c3ccccc3)C2)cc1.
What is the InChIKey of 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is SMTUPOIWRPGETR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3/c19-18(20)16-8-6-14(7-9-16)12-21-11-10-17(13-21)15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H3,19,20).
What are the key properties of 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide?
4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 279.39 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-phenylpyrrolidin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 62133576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).