1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea

C18H19ClN4O2 — CID 124636542

IUPAC1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea
SMILESO=C(NCCCl)Nc1cc(N2C[C@H](c3ccccc3)CC2=O)ccn1
InChIInChI=1S/C18H19ClN4O2/c19-7-9-21-18(25)22-16-11-15(6-8-20-16)23-12-14(10-17(23)24)13-4-2-1-3-5-13/h1-6,8,11,14H,7,9-10,12H2,(H2,20,21,22,25)/t14-/m1/s1
InChIKeyAWVNQBPHZXNGFX-CQSZACIVSA-N
MW358.83 g/mol
LogP2.96
Rot. Bonds5

About 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea

1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea (PubChem CID 124636542) has the molecular formula C18H19ClN4O2 and a molecular weight of 358.83 g/mol. Its IUPAC name is 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea.

Molecular Properties

Compound Name1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea
PubChem CID124636542
Molecular FormulaC18H19ClN4O2
Molecular Weight358.83 g/mol
Exact Mass358.12
IUPAC Name1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea
SMILESO=C(NCCCl)Nc1cc(N2C[C@H](c3ccccc3)CC2=O)ccn1
InChIInChI=1S/C18H19ClN4O2/c19-7-9-21-18(25)22-16-11-15(6-8-20-16)23-12-14(10-17(23)24)13-4-2-1-3-5-13/h1-6,8,11,14H,7,9-10,12H2,(H2,20,21,22,25)/t14-/m1/s1
InChIKeyAWVNQBPHZXNGFX-CQSZACIVSA-N
XLogP2.96
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.83
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluorophenyl)methyl]-3-[4-(2-oxo-4-phenylpyrrolidin-1-yl)-2-pyridinyl]urea
CID 58150117
1-tert-butyl-3-[4-(2-oxo-4-phenylpyrrolidin-1-yl)-2-pyridinyl]urea
CID 58150100
N-[4-(2-oxo-4-phenylpyrrolidin-1-yl)-2-pyridinyl]pyridine-2-carboxamide
CID 58150092
1-[(1-methylpiperidin-2-yl)methyl]-3-[4-(2-oxo-4-phenylpyrrolidin-1-yl)-2-pyridinyl]urea
CID 66971321
N-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]cyclohexanecarboxamide
CID 124636526
N-[4-(2-oxo-4-phenylpyrrolidin-1-yl)-2-pyridinyl]-3-phenylprop-2-enamide
CID 76687568
4-fluoro-N-[4-(2-oxo-4-phenylpyrrolidin-1-yl)-2-pyridinyl]benzamide
CID 58150102
1-[4-[2-oxo-4-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-2-pyridinyl]-3-(pyridin-2-ylmethyl)urea
CID 66971362
4-methoxy-N-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]benzamide
CID 124636540
1-benzyl-3-[4-[(3S)-3-cyano-3-hydroxy-2-oxopyrrolidin-1-yl]-2-pyridinyl]urea
CID 121380842
1-(2-chloroethyl)-3-[1-(3,4-dimethylphenyl)-5-oxopyrrolidin-3-yl]urea
CID 43969553
4-[4-(4-methoxy-3-phenylmethoxyphenyl)-2-oxopyrrolidin-1-yl]pyridine-2-carboxylic acid
CID 90976243

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea?
The IUPAC name of 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea (CID 124636542) is 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea.
What is the SMILES notation for 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea?
The canonical SMILES for 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea is O=C(NCCCl)Nc1cc(N2C[C@H](c3ccccc3)CC2=O)ccn1.
What is the InChIKey of 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea?
The InChIKey is AWVNQBPHZXNGFX-CQSZACIVSA-N. The full InChI is InChI=1S/C18H19ClN4O2/c19-7-9-21-18(25)22-16-11-15(6-8-20-16)23-12-14(10-17(23)24)13-4-2-1-3-5-13/h1-6,8,11,14H,7,9-10,12H2,(H2,20,21,22,25)/t14-/m1/s1.
What are the key properties of 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea?
1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea has a molecular weight of 358.83 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloroethyl)-3-[4-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]-2-pyridinyl]urea is sourced from PubChem (CID 124636542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).