3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea

C22H29N3O — CID 126432631

IUPAC3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
SMILESCN(C[C@H]1CCCCN1C)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29N3O/c1-24-16-10-9-15-20(24)17-25(2)22(26)23-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20-21H,9-10,15-17H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyTVJWTWQHEJMZRT-HXUWFJFHSA-N
MW351.49 g/mol
LogP3.90
Rot. Bonds5

About 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea

3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea (PubChem CID 126432631) has the molecular formula C22H29N3O and a molecular weight of 351.49 g/mol. Its IUPAC name is 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea.

Molecular Properties

Compound Name3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
PubChem CID126432631
Molecular FormulaC22H29N3O
Molecular Weight351.49 g/mol
Exact Mass351.23
IUPAC Name3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea
SMILESCN(C[C@H]1CCCCN1C)C(=O)NC(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H29N3O/c1-24-16-10-9-15-20(24)17-25(2)22(26)23-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20-21H,9-10,15-17H2,1-2H3,(H,23,26)/t20-/m1/s1
InChIKeyTVJWTWQHEJMZRT-HXUWFJFHSA-N
XLogP3.90
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]-3-propan-2-ylurea
CID 116656611
3-benzyl-1-methyl-1-[(1-methylpyrrolidin-2-yl)methyl]urea
CID 107653183
3-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-3-phenylpropanoic acid
CID 79317422
3-benzhydryl-1-[(1-benzhydrylpyrrolidin-3-yl)methyl]-1-methylurea
CID 58911298
(2S)-3-methyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 79315110
2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanedioic acid
CID 79311373
(2R)-3,3-dimethyl-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]butanoic acid
CID 103928149
(2S)-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]pentanoic acid
CID 107567233
2-[[methyl-[(1-methylpiperidin-2-yl)methyl]amino]methyl]benzoic acid
CID 77081369
(1R)-2-[(2R)-1-methylpiperidin-2-yl]-1-phenylethanol;hydrochloride
CID 24842687
5-amino-2-[[methyl-[(1-methylpyrrolidin-2-yl)methyl]carbamoyl]amino]-5-oxopentanoic acid
CID 79311374
N-benzhydryl-1-methylpiperidine-3-carboxamide
CID 132650365

Frequently Asked Questions

What is the IUPAC name of 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea?
The IUPAC name of 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea (CID 126432631) is 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea.
What is the SMILES notation for 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea?
The canonical SMILES for 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea is CN(C[C@H]1CCCCN1C)C(=O)NC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea?
The InChIKey is TVJWTWQHEJMZRT-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H29N3O/c1-24-16-10-9-15-20(24)17-25(2)22(26)23-21(18-11-5-3-6-12-18)19-13-7-4-8-14-19/h3-8,11-14,20-21H,9-10,15-17H2,1-2H3,(H,23,26)/t20-/m1/s1.
What are the key properties of 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea?
3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea has a molecular weight of 351.49 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzhydryl-1-methyl-1-[[(2R)-1-methylpiperidin-2-yl]methyl]urea is sourced from PubChem (CID 126432631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).