1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea

C32H33N3O — CID 11294480

IUPAC1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea
SMILESO=C(NCC1CCN(C(c2ccccc2)c2ccccc2)C1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33N3O/c36-32(34-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-23-25-21-22-35(24-25)31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,25,30-31H,21-24H2,(H2,33,34,36)
InChIKeyMDRSSHYBMWZTEM-UHFFFAOYSA-N
MW475.64 g/mol
LogP6.19
Rot. Bonds8

About 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea

1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea (PubChem CID 11294480) has the molecular formula C32H33N3O and a molecular weight of 475.64 g/mol. Its IUPAC name is 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea.

Molecular Properties

Compound Name1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea
PubChem CID11294480
Molecular FormulaC32H33N3O
Molecular Weight475.64 g/mol
Exact Mass475.26
IUPAC Name1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea
SMILESO=C(NCC1CCN(C(c2ccccc2)c2ccccc2)C1)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C32H33N3O/c36-32(34-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-23-25-21-22-35(24-25)31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,25,30-31H,21-24H2,(H2,33,34,36)
InChIKeyMDRSSHYBMWZTEM-UHFFFAOYSA-N
XLogP6.19
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 56.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea
CID 58911298
1-benzhydryl-3-(cyclohexylmethyl)urea
CID 108902827
1-(1-benzhydrylpyrrolidin-3-yl)-N-methylmethanamine;ethane
CID 91616896
N-benzhydryl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543768
1-[(1S)-2-hydroxy-1-phenylethyl]-3-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]urea
CID 95638289
2-[4-(acetamidomethyl)piperidin-1-yl]-N-benzhydrylpropanamide
CID 55841833
(1-benzhydrylpiperidin-4-yl) N-benzhydrylcarbamate
CID 86183471
(2S)-2-amino-4-methyl-N-[[1-(1-phenylethyl)pyrrolidin-3-yl]methyl]pentanamide
CID 118427405
2-hydroxy-2,2-diphenyl-N-[[1-[(1R)-1-phenylethyl]pyrrolidin-3-yl]methyl]acetamide
CID 11567829
1-benzhydryl-3-(3,4-dihydro-2H-chromen-3-ylmethyl)urea
CID 55769875
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(1,4-diphenylbutyl)urea
CID 112834731
(2R)-2-[ethyl(methyl)amino]-2-phenyl-N-[[(3R)-1-propan-2-ylpyrrolidin-3-yl]methyl]acetamide
CID 124811415

Frequently Asked Questions

What is the IUPAC name of 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea?
The IUPAC name of 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea (CID 11294480) is 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea.
What is the SMILES notation for 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea?
The canonical SMILES for 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea is O=C(NCC1CCN(C(c2ccccc2)c2ccccc2)C1)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea?
The InChIKey is MDRSSHYBMWZTEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O/c36-32(34-30(26-13-5-1-6-14-26)27-15-7-2-8-16-27)33-23-25-21-22-35(24-25)31(28-17-9-3-10-18-28)29-19-11-4-12-20-29/h1-20,25,30-31H,21-24H2,(H2,33,34,36).
What are the key properties of 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea?
1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea has a molecular weight of 475.64 g/mol, XLogP of 6.19, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea is sourced from PubChem (CID 11294480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).