1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide

C15H22ClN3O2 — CID 63058753

IUPAC1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide
SMILESCOCCNCc1c(Cl)cccc1N1CCCC1C(N)=O
InChIInChI=1S/C15H22ClN3O2/c1-21-9-7-18-10-11-12(16)4-2-5-13(11)19-8-3-6-14(19)15(17)20/h2,4-5,14,18H,3,6-10H2,1H3,(H2,17,20)
InChIKeyNVGFIANFHYFCME-UHFFFAOYSA-N
MW311.81 g/mol
LogP1.53
Rot. Bonds7

About 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide

1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 63058753) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID63058753
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide
SMILESCOCCNCc1c(Cl)cccc1N1CCCC1C(N)=O
InChIInChI=1S/C15H22ClN3O2/c1-21-9-7-18-10-11-12(16)4-2-5-13(11)19-8-3-6-14(19)15(17)20/h2,4-5,14,18H,3,6-10H2,1H3,(H2,17,20)
InChIKeyNVGFIANFHYFCME-UHFFFAOYSA-N
XLogP1.53
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide (CID 63058753) is 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide is COCCNCc1c(Cl)cccc1N1CCCC1C(N)=O.
What is the InChIKey of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is NVGFIANFHYFCME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-21-9-7-18-10-11-12(16)4-2-5-13(11)19-8-3-6-14(19)15(17)20/h2,4-5,14,18H,3,6-10H2,1H3,(H2,17,20).
What are the key properties of 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide?
1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-[(2-methoxyethylamino)methyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 63058753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).