1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea

C21H25Cl2N3O — CID 3060895

IUPAC1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1cccc(Cl)c1NC(=O)N(CCN1CCCC1)c1c(C)cccc1Cl
InChIInChI=1S/C21H25Cl2N3O/c1-15-7-5-9-17(22)19(15)24-21(27)26(14-13-25-11-3-4-12-25)20-16(2)8-6-10-18(20)23/h5-10H,3-4,11-14H2,1-2H3,(H,24,27)
InChIKeyVXMTWLMAHHEEAY-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.74
Rot. Bonds5

About 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea

1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea (PubChem CID 3060895) has the molecular formula C21H25Cl2N3O and a molecular weight of 406.36 g/mol. Its IUPAC name is 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea.

Molecular Properties

Compound Name1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea
PubChem CID3060895
Molecular FormulaC21H25Cl2N3O
Molecular Weight406.36 g/mol
Exact Mass405.14
IUPAC Name1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea
SMILESCc1cccc(Cl)c1NC(=O)N(CCN1CCCC1)c1c(C)cccc1Cl
InChIInChI=1S/C21H25Cl2N3O/c1-15-7-5-9-17(22)19(15)24-21(27)26(14-13-25-11-3-4-12-25)20-16(2)8-6-10-18(20)23/h5-10H,3-4,11-14H2,1-2H3,(H,24,27)
InChIKeyVXMTWLMAHHEEAY-UHFFFAOYSA-N
XLogP5.74
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 ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,3-bis(2-chloro-6-methylphenyl)-1-[2-(diethylamino)ethyl]urea;hydrochloride
CID 3060892
1-benzyl-3-(2-chloro-6-methylphenyl)-1-(2-piperidin-1-ylethyl)urea
CID 3060889
N-(2-chloro-6-methylphenyl)-4-pyrrolidin-1-ylbutanamide;hydrochloride
CID 24836116
N-(2-chloro-6-methylphenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 24832627
2-[benzyl(2-pyrrolidin-1-ylethyl)amino]-N-(2-chloro-6-methylphenyl)acetamide
CID 24832590
2-[(4-chlorophenyl)methyl-(2-pyrrolidin-1-ylethyl)amino]-N-(2,6-dimethylphenyl)acetamide;dihydrochloride
CID 24832638
3-(2-chloro-6-methylphenyl)-1-methyl-1-(2-phenylethyl)urea
CID 4986373
N-(2-ethyl-6-methylphenyl)-3-pyrrolidin-1-ylpropanamide
CID 110688197
2-(dimethylamino)ethyl N-(2-chloro-6-methylphenyl)carbamate;hydrochloride
CID 138398477
2-[(2-chloro-6-methylphenyl)carbamoyl-propan-2-ylamino]acetic acid
CID 66251389
N-(3-chloro-2-methylphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]acetamide
CID 24832612
N-(2-chloro-6-methylphenyl)-2-[2-(diethylamino)ethylsulfanyl]acetamide;hydrochloride
CID 131864899

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The IUPAC name of 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea (CID 3060895) is 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea.
What is the SMILES notation for 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The canonical SMILES for 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea is Cc1cccc(Cl)c1NC(=O)N(CCN1CCCC1)c1c(C)cccc1Cl.
What is the InChIKey of 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
The InChIKey is VXMTWLMAHHEEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O/c1-15-7-5-9-17(22)19(15)24-21(27)26(14-13-25-11-3-4-12-25)20-16(2)8-6-10-18(20)23/h5-10H,3-4,11-14H2,1-2H3,(H,24,27).
What are the key properties of 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea?
1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea has a molecular weight of 406.36 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2-chloro-6-methylphenyl)-1-(2-pyrrolidin-1-ylethyl)urea is sourced from PubChem (CID 3060895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).