methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride

C21H26ClN3O2 — CID 67576280

IUPACmethyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(CN3CCC(CC(=O)OC)C3)cc2)cc1
InChIInChI=1S/C21H25N3O2.ClH/c1-26-20(25)12-16-10-11-24(14-16)13-15-2-4-17(5-3-15)18-6-8-19(9-7-18)21(22)23;/h2-9,16H,10-14H2,1H3,(H3,22,23);1H
InChIKeyFWELXTWQRYDTJN-UHFFFAOYSA-N
MW387.91 g/mol
LogP3.44
Rot. Bonds6

About methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride

methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride (PubChem CID 67576280) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
PubChem CID67576280
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Namemethyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(-c2ccc(CN3CCC(CC(=O)OC)C3)cc2)cc1
InChIInChI=1S/C21H25N3O2.ClH/c1-26-20(25)12-16-10-11-24(14-16)13-15-2-4-17(5-3-15)18-6-8-19(9-7-18)21(22)23;/h2-9,16H,10-14H2,1H3,(H3,22,23);1H
InChIKeyFWELXTWQRYDTJN-UHFFFAOYSA-N
XLogP3.44
TPSA79.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

methyl 2-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980816
methyl 2-[1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980671
4-[[3-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
CID 112625797
methyl 2-[1-[[1-(4-carbamimidoylphenyl)piperidin-4-yl]methyl]piperidin-4-yl]acetate
CID 19391523
4-[(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)methyl]benzenecarboximidamide
CID 79175339
4-[(4-ethylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 61420812
methyl 2-[1-[2-(4-carbamimidoylphenyl)pyrimidine-5-carbonyl]piperidin-4-yl]acetate
CID 19419661
4-[[4-(hydroxymethyl)piperidin-1-yl]methyl]benzenecarboximidamide
CID 43246163
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
4-[(4-propan-2-ylpiperidin-1-yl)methyl]benzenecarboximidamide
CID 103496375
methyl 2-[1-[(4-bromophenyl)methyl]piperidin-4-yl]acetate
CID 83983260
methyl 2-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]acetate
CID 17221672

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride?
The IUPAC name of methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride (CID 67576280) is methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride.
What is the SMILES notation for methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride?
The canonical SMILES for methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(-c2ccc(CN3CCC(CC(=O)OC)C3)cc2)cc1.
What is the InChIKey of methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride?
The InChIKey is FWELXTWQRYDTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2.ClH/c1-26-20(25)12-16-10-11-24(14-16)13-15-2-4-17(5-3-15)18-6-8-19(9-7-18)21(22)23;/h2-9,16H,10-14H2,1H3,(H3,22,23);1H.
What are the key properties of methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride?
methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride has a molecular weight of 387.91 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[[4-(4-carbamimidoylphenyl)phenyl]methyl]pyrrolidin-3-yl]acetate;hydrochloride is sourced from PubChem (CID 67576280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).