1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea

C21H25Cl2N3O — CID 56527715

IUPAC1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C21H25Cl2N3O/c1-15(2)26(14-16-8-9-19(22)20(23)12-16)21(27)24-17-6-5-7-18(13-17)25-10-3-4-11-25/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,24,27)
InChIKeyBLJPUGXHGXGDMS-UHFFFAOYSA-N
MW406.36 g/mol
LogP6.04
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea

1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea (PubChem CID 56527715) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea
PubChem CID56527715
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea
SMILESCC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(N2CCCC2)c1
InChIInChI=1S/C21H25Cl2N3O/c1-15(2)26(14-16-8-9-19(22)20(23)12-16)21(27)24-17-6-5-7-18(13-17)25-10-3-4-11-25/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,24,27)
InChIKeyBLJPUGXHGXGDMS-UHFFFAOYSA-N
XLogP6.04
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-3-[3-(difluoromethyl)phenyl]-1-propan-2-ylurea
CID 56527717
N-tert-butyl-3-[[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]amino]benzamide
CID 56527666
1-[(3R)-3-hydroxybutyl]-1-methyl-3-(3-pyrrolidin-1-ylphenyl)urea
CID 97222637
2-methyl-N-(3-piperidin-1-ylphenyl)propanamide
CID 47379438
2-chloro-N-(3-piperidin-1-ylphenyl)acetamide
CID 43822445
3-[methyl-[(3-pyrrolidin-1-ylphenyl)carbamoyl]amino]propanoic acid
CID 122078062
1-(3-methylbutyl)-3-(3-pyrrolidin-1-ylphenyl)urea
CID 52738068
3-(3-chlorophenyl)-1-propan-2-yl-1-(pyridin-3-ylmethyl)urea
CID 47065731
3-(3,4-dichlorophenyl)-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876685
4-(propan-2-ylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 60928577
3-chloro-N-(3-pyrrolidin-1-ylphenyl)pyridine-4-carboxamide
CID 66462445
3-(pyridin-4-ylmethylamino)-N-(3-pyrrolidin-1-ylphenyl)butanamide
CID 119107312

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea (CID 56527715) is 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea is CC(C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)Nc1cccc(N2CCCC2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea?
The InChIKey is BLJPUGXHGXGDMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-15(2)26(14-16-8-9-19(22)20(23)12-16)21(27)24-17-6-5-7-18(13-17)25-10-3-4-11-25/h5-9,12-13,15H,3-4,10-11,14H2,1-2H3,(H,24,27).
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea?
1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea has a molecular weight of 406.36 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-1-propan-2-yl-3-(3-pyrrolidin-1-ylphenyl)urea is sourced from PubChem (CID 56527715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).