1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea

C19H22ClN3O2 — CID 97427698

IUPAC1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea
SMILESCO[C@H]1CCN(c2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C19H22ClN3O2/c1-25-18-10-11-23(13-18)17-8-6-16(7-9-17)22-19(24)21-12-14-2-4-15(20)5-3-14/h2-9,18H,10-13H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyLHUVNFMJJQOYKN-SFHVURJKSA-N
MW359.86 g/mol
LogP3.89
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea

1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea (PubChem CID 97427698) has the molecular formula C19H22ClN3O2 and a molecular weight of 359.86 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea
PubChem CID97427698
Molecular FormulaC19H22ClN3O2
Molecular Weight359.86 g/mol
Exact Mass359.14
IUPAC Name1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea
SMILESCO[C@H]1CCN(c2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2)C1
InChIInChI=1S/C19H22ClN3O2/c1-25-18-10-11-23(13-18)17-8-6-16(7-9-17)22-19(24)21-12-14-2-4-15(20)5-3-14/h2-9,18H,10-13H2,1H3,(H2,21,22,24)/t18-/m0/s1
InChIKeyLHUVNFMJJQOYKN-SFHVURJKSA-N
XLogP3.89
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.86
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea (CID 97427698) is 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea is CO[C@H]1CCN(c2ccc(NC(=O)NCc3ccc(Cl)cc3)cc2)C1.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea?
The InChIKey is LHUVNFMJJQOYKN-SFHVURJKSA-N. The full InChI is InChI=1S/C19H22ClN3O2/c1-25-18-10-11-23(13-18)17-8-6-16(7-9-17)22-19(24)21-12-14-2-4-15(20)5-3-14/h2-9,18H,10-13H2,1H3,(H2,21,22,24)/t18-/m0/s1.
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea?
1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea has a molecular weight of 359.86 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-[4-[(3S)-3-methoxypyrrolidin-1-yl]phenyl]urea is sourced from PubChem (CID 97427698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).