3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide

C16H23ClN4 — CID 102667918

IUPAC3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(N3CCCC3)C2)c(Cl)c1
InChIInChI=1S/C16H23ClN4/c17-15-9-12(16(18)19)3-4-13(15)10-20-8-5-14(11-20)21-6-1-2-7-21/h3-4,9,14H,1-2,5-8,10-11H2,(H3,18,19)
InChIKeyCJJYTBIUOLNRSI-UHFFFAOYSA-N
MW306.84 g/mol
LogP2.29
Rot. Bonds4

About 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide

3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide (PubChem CID 102667918) has the molecular formula C16H23ClN4 and a molecular weight of 306.84 g/mol. Its IUPAC name is 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
PubChem CID102667918
Molecular FormulaC16H23ClN4
Molecular Weight306.84 g/mol
Exact Mass306.16
IUPAC Name3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2CCC(N3CCCC3)C2)c(Cl)c1
InChIInChI=1S/C16H23ClN4/c17-15-9-12(16(18)19)3-4-13(15)10-20-8-5-14(11-20)21-6-1-2-7-21/h3-4,9,14H,1-2,5-8,10-11H2,(H3,18,19)
InChIKeyCJJYTBIUOLNRSI-UHFFFAOYSA-N
XLogP2.29
TPSA56.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.84
LogP ≤ 52.29
H-Bond Donors ≤ 52
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

3-chloro-4-[(3-hydroxypyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667905
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzoic acid
CID 102669966
4-[(3-piperidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63170241
3-chloro-4-[(3-propan-2-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102668001
3-chloro-4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667805
3-chloro-4-[[4-(cyclopropylmethyl)piperazin-1-yl]methyl]benzenecarboximidamide
CID 102667822
5-fluoro-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 63291070
3-chloro-4-[(3,4-dimethylpyrrolidin-1-yl)methyl]benzenecarboximidamide
CID 102667964
3-chloro-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 102667955
3-chloro-4-[(4-methoxypiperidin-1-yl)methyl]benzenecarboximidamide
CID 102667756
3-chloro-4-[(3,4,5-trimethylpiperazin-1-yl)methyl]benzenecarboximidamide
CID 102668019
3-chloro-4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzenecarboximidamide
CID 102667769

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide (CID 102667918) is 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2CCC(N3CCCC3)C2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide?
The InChIKey is CJJYTBIUOLNRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN4/c17-15-9-12(16(18)19)3-4-13(15)10-20-8-5-14(11-20)21-6-1-2-7-21/h3-4,9,14H,1-2,5-8,10-11H2,(H3,18,19).
What are the key properties of 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide?
3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide has a molecular weight of 306.84 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 102667918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).