1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea

C23H30N4O — CID 17464843

IUPAC1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
SMILESO=C(Nc1ccc(CN2CCCC2)cc1)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H30N4O/c28-23(24-21-9-5-19(6-10-21)17-26-13-1-2-14-26)25-22-11-7-20(8-12-22)18-27-15-3-4-16-27/h5-12H,1-4,13-18H2,(H2,24,25,28)
InChIKeyBMXPYXNWLKNTIP-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.52
Rot. Bonds6

About 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea

1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea (PubChem CID 17464843) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
PubChem CID17464843
Molecular FormulaC23H30N4O
Molecular Weight378.52 g/mol
Exact Mass378.24
IUPAC Name1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea
SMILESO=C(Nc1ccc(CN2CCCC2)cc1)Nc1ccc(CN2CCCC2)cc1
InChIInChI=1S/C23H30N4O/c28-23(24-21-9-5-19(6-10-21)17-26-13-1-2-14-26)25-22-11-7-20(8-12-22)18-27-15-3-4-16-27/h5-12H,1-4,13-18H2,(H2,24,25,28)
InChIKeyBMXPYXNWLKNTIP-UHFFFAOYSA-N
XLogP4.52
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-3-[4-(piperidin-1-ylmethyl)phenyl]urea
CID 6464249
2,2-difluoro-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 103602575
2-bromo-2-methyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 114327805
2-methyl-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 935195
3-bromo-N-[4-(piperidin-1-ylmethyl)phenyl]propanamide
CID 108739357
4-hydroxy-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79200789
1-(2,5-dimethoxyphenyl)-3-[4-(pyrrolidin-1-ylmethyl)phenyl]urea
CID 17174383
2-(propan-2-ylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]acetamide
CID 60671103
2-(methylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 62639474
2-amino-2-ethyl-N-[4-(pyrrolidin-1-ylmethyl)phenyl]butanamide
CID 79813584
2-methyl-2-(methylamino)-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 62836738
N-[4-(pyrrolidin-1-ylmethyl)phenyl]pentanamide
CID 3292281

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea?
The IUPAC name of 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea (CID 17464843) is 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea.
What is the SMILES notation for 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea?
The canonical SMILES for 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea is O=C(Nc1ccc(CN2CCCC2)cc1)Nc1ccc(CN2CCCC2)cc1.
What is the InChIKey of 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea?
The InChIKey is BMXPYXNWLKNTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O/c28-23(24-21-9-5-19(6-10-21)17-26-13-1-2-14-26)25-22-11-7-20(8-12-22)18-27-15-3-4-16-27/h5-12H,1-4,13-18H2,(H2,24,25,28).
What are the key properties of 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea?
1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea has a molecular weight of 378.52 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[4-(pyrrolidin-1-ylmethyl)phenyl]urea is sourced from PubChem (CID 17464843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).