1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride

C21H27ClN2O2 — CID 17211904

IUPAC1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCCNCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O2.ClH/c24-21-8-4-14-23(21)15-5-13-22-16-18-9-11-20(12-10-18)25-17-19-6-2-1-3-7-19;/h1-3,6-7,9-12,22H,4-5,8,13-17H2;1H
InChIKeyBNMKQMPQUFMELG-UHFFFAOYSA-N
MW374.91 g/mol
LogP3.79
Rot. Bonds9

About 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride

1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride (PubChem CID 17211904) has the molecular formula C21H27ClN2O2 and a molecular weight of 374.91 g/mol. Its IUPAC name is 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
PubChem CID17211904
Molecular FormulaC21H27ClN2O2
Molecular Weight374.91 g/mol
Exact Mass374.18
IUPAC Name1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1CCCNCc1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C21H26N2O2.ClH/c24-21-8-4-14-23(21)15-5-13-22-16-18-9-11-20(12-10-18)25-17-19-6-2-1-3-7-19;/h1-3,6-7,9-12,22H,4-5,8,13-17H2;1H
InChIKeyBNMKQMPQUFMELG-UHFFFAOYSA-N
XLogP3.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.91
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(4-phenylmethoxyphenyl)methylamino]ethyl]pyrrolidin-2-one
CID 11381752
1-[3-[[4-[(4-chlorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17211906
1-[3-(benzylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211877
1-[3-[[3-[(4-fluorophenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one;hydrochloride
CID 17212007
1-[2-[[4-[(4-tert-butylphenyl)methoxy]phenyl]methylamino]ethyl]pyrrolidin-2-one
CID 11303543
1-[3-[[4-[3-(diethylamino)propoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 10292088
2-(2-oxopiperidin-1-yl)-N-[(4-phenylmethoxyphenyl)methyl]acetamide
CID 78863989
3-[(2R)-2-methylpiperidin-1-yl]-N-[(4-phenylmethoxyphenyl)methyl]propan-1-amine
CID 7337527
1-[3-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212137
1-(3-phenylpropyl)pyrrolidin-2-one;dihydrochloride
CID 142636287
1-[3-(naphthalen-1-ylmethylamino)propyl]pyrrolidin-2-one;hydrochloride
CID 17211895
1-[3-[[4-(diethylamino)phenyl]methylamino]propyl]pyrrolidin-2-one
CID 17212169

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride (CID 17211904) is 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride is Cl.O=C1CCCN1CCCNCc1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
The InChIKey is BNMKQMPQUFMELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2.ClH/c24-21-8-4-14-23(21)15-5-13-22-16-18-9-11-20(12-10-18)25-17-19-6-2-1-3-7-19;/h1-3,6-7,9-12,22H,4-5,8,13-17H2;1H.
What are the key properties of 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride?
1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 374.91 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-phenylmethoxyphenyl)methylamino]propyl]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 17211904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).