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

C33H35N3O — CID 58911298

IUPAC3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea
SMILESCN(CC1CCN(C(c2ccccc2)c2ccccc2)C1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35N3O/c1-35(33(37)34-31(27-14-6-2-7-15-27)28-16-8-3-9-17-28)24-26-22-23-36(25-26)32(29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,26,31-32H,22-25H2,1H3,(H,34,37)
InChIKeyHHAAYNFOIRKXCX-UHFFFAOYSA-N
MW489.66 g/mol
LogP6.53
Rot. Bonds8

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

3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea (PubChem CID 58911298) has the molecular formula C33H35N3O and a molecular weight of 489.66 g/mol. Its IUPAC name is 3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea.

Molecular Properties

Compound Name3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea
PubChem CID58911298
Molecular FormulaC33H35N3O
Molecular Weight489.66 g/mol
Exact Mass489.28
IUPAC Name3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea
SMILESCN(CC1CCN(C(c2ccccc2)c2ccccc2)C1)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C33H35N3O/c1-35(33(37)34-31(27-14-6-2-7-15-27)28-16-8-3-9-17-28)24-26-22-23-36(25-26)32(29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,26,31-32H,22-25H2,1H3,(H,34,37)
InChIKeyHHAAYNFOIRKXCX-UHFFFAOYSA-N
XLogP6.53
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-benzhydryl-3-[(1-benzhydrylpyrrolidin-3-yl)methyl]urea
CID 11294480
3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
CID 126432631
N-benzhydryl-2-[3-(hydroxymethyl)pyrrolidin-1-yl]propanamide
CID 111543768
1-(1-benzhydrylpyrrolidin-3-yl)-N-methylmethanamine;ethane
CID 91616896
N-benzhydryl-1-methylpiperidine-3-carboxamide
CID 132650365
(1-benzhydrylpiperidin-4-yl) N-benzhydrylcarbamate
CID 86183471
methyl 2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 139633003
2-[[6-[[benzhydrylcarbamoyl(methyl)amino]methyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetate
CID 23355304
3-benzhydryl-1,1-dimethylurea
CID 2228466
3-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 63067293
N-methyl-3,3-diphenyl-N-[1-[phenyl(pyridin-4-yl)methyl]pyrrolidin-3-yl]propanamide
CID 69057549
N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]benzamide
CID 63373062

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea?
The IUPAC name of 3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea (CID 58911298) is 3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea.
What is the SMILES notation for 3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea?
The canonical SMILES for 3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea is CN(CC1CCN(C(c2ccccc2)c2ccccc2)C1)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea?
The InChIKey is HHAAYNFOIRKXCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N3O/c1-35(33(37)34-31(27-14-6-2-7-15-27)28-16-8-3-9-17-28)24-26-22-23-36(25-26)32(29-18-10-4-11-19-29)30-20-12-5-13-21-30/h2-21,26,31-32H,22-25H2,1H3,(H,34,37).
What are the key properties of 3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea?
3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea has a molecular weight of 489.66 g/mol, XLogP of 6.53, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea is sourced from PubChem (CID 58911298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).