1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

C19H21Cl2N3O2 — CID 3687659

IUPAC1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(N2CCC(CNC(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C19H21Cl2N3O2/c1-26-16-5-3-15(4-6-16)24-9-8-13(12-24)11-22-19(25)23-14-2-7-17(20)18(21)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H2,22,23,25)
InChIKeyQADBRVDSNAZHDM-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.65
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea

1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (PubChem CID 3687659) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
PubChem CID3687659
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
SMILESCOc1ccc(N2CCC(CNC(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1
InChIInChI=1S/C19H21Cl2N3O2/c1-26-16-5-3-15(4-6-16)24-9-8-13(12-24)11-22-19(25)23-14-2-7-17(20)18(21)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H2,22,23,25)
InChIKeyQADBRVDSNAZHDM-UHFFFAOYSA-N
XLogP4.65
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 4226014
1-(3-chloro-4-methylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3493146
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]acetamide
CID 110640530
1-[[(3R)-1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]methyl]-3-[4-(methoxymethyl)phenyl]urea
CID 129352995
1-(3,4-dimethylphenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]thiourea
CID 3687662
1-(3,4-dichlorophenyl)-3-[[1-(5-fluoropyrimidin-2-yl)piperidin-4-yl]methyl]urea
CID 91814176
1-(cyclohexylmethyl)-3-(3,4-dichlorophenyl)urea
CID 5235617
1-[[1-(1,3-benzoxazol-2-yl)piperidin-4-yl]methyl]-3-(3,4-dichlorophenyl)urea
CID 121109546
N-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]-4-methylbenzamide
CID 110640547
1-(3-methoxyphenyl)-3-[[(3R)-1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]urea
CID 52510079
1-[(4-methoxyphenyl)methyl]-3-[(1-pyridin-4-ylpiperidin-4-yl)methyl]urea
CID 121108845
1-(3,4-dichlorophenyl)-3-[4-(3-methoxypiperidin-1-yl)phenyl]urea
CID 121141708

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea (CID 3687659) is 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is COc1ccc(N2CCC(CNC(=O)Nc3ccc(Cl)c(Cl)c3)C2)cc1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
The InChIKey is QADBRVDSNAZHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c1-26-16-5-3-15(4-6-16)24-9-8-13(12-24)11-22-19(25)23-14-2-7-17(20)18(21)10-14/h2-7,10,13H,8-9,11-12H2,1H3,(H2,22,23,25).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea?
1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea has a molecular weight of 394.30 g/mol, XLogP of 4.65, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[[1-(4-methoxyphenyl)pyrrolidin-3-yl]methyl]urea is sourced from PubChem (CID 3687659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).