1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea

C20H27Cl2N3O — CID 123838219

IUPAC1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea
SMILESCC=CC(=CC)CN1CCC(C)(NC(=O)NCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H27Cl2N3O/c1-4-6-15(5-2)13-25-10-9-20(3,14-25)24-19(26)23-12-16-7-8-17(21)18(22)11-16/h4-8,11H,9-10,12-14H2,1-3H3,(H2,23,24,26)
InChIKeyDSDGXKXKRZAEAA-UHFFFAOYSA-N
MW396.36 g/mol
LogP4.78
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea

1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea (PubChem CID 123838219) has the molecular formula C20H27Cl2N3O and a molecular weight of 396.36 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea
PubChem CID123838219
Molecular FormulaC20H27Cl2N3O
Molecular Weight396.36 g/mol
Exact Mass395.15
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea
SMILESCC=CC(=CC)CN1CCC(C)(NC(=O)NCc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C20H27Cl2N3O/c1-4-6-15(5-2)13-25-10-9-20(3,14-25)24-19(26)23-12-16-7-8-17(21)18(22)11-16/h4-8,11H,9-10,12-14H2,1-3H3,(H2,23,24,26)
InChIKeyDSDGXKXKRZAEAA-UHFFFAOYSA-N
XLogP4.78
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.36
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,4-dichlorophenyl)methyl]-1-[1-(2-ethylidenepent-3-enyl)piperidin-4-yl]-1-(3-methoxypropyl)urea
CID 123380702
N-[(3,4-dichlorophenyl)methyl]-4-(2-methylidenehepta-3,5-dienyl)piperazine-1-carboxamide
CID 123993089
2-[[1-[2-[(3-chlorophenyl)methylamino]-2-oxoethyl]-3-methylpyrrolidin-3-yl]amino]acetic acid
CID 128970407
4-[(4-chlorophenyl)methyl]-N-[(3,4-dichlorophenyl)methyl]piperazine-1-carboxamide
CID 52934262
N-[(4-chlorophenyl)methyl]-2-(3-hydroxy-3-methylpyrrolidin-1-yl)acetamide
CID 103728803
(5R)-2-[(3,4-dichlorophenyl)methyl]-N-[(4-methylphenyl)methyl]-2,7-diazaspiro[4.5]decane-7-carboxamide
CID 73291790
N-[(3,4-dichlorophenyl)methyl]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]acetamide
CID 124852047
N-(3,4-dichlorophenyl)-2-[4-methyl-4-(methylamino)piperidin-1-yl]acetamide
CID 115305044
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-[(3,4-dichlorophenyl)methyl]-N-methylacetamide;hydrochloride
CID 120773926
N-[(3,4-dichlorophenyl)methyl]pentanamide
CID 3343442
2-[(3,4-dichlorophenyl)methylcarbamoylamino]propanamide
CID 69169188
4-acetyl-N-[(3,4-dichlorophenyl)methyl]-1,4-diazepane-1-carbothioamide
CID 3866070

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea (CID 123838219) is 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea is CC=CC(=CC)CN1CCC(C)(NC(=O)NCc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea?
The InChIKey is DSDGXKXKRZAEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Cl2N3O/c1-4-6-15(5-2)13-25-10-9-20(3,14-25)24-19(26)23-12-16-7-8-17(21)18(22)11-16/h4-8,11H,9-10,12-14H2,1-3H3,(H2,23,24,26).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea?
1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea has a molecular weight of 396.36 g/mol, XLogP of 4.78, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-3-[1-(2-ethylidenepent-3-enyl)-3-methylpyrrolidin-3-yl]urea is sourced from PubChem (CID 123838219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).