3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea

C24H29Cl2N3O — CID 67424432

IUPAC3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H29Cl2N3O/c1-28(2)23(30)27-24(19-6-4-3-5-7-19)10-12-29(13-11-24)16-18-14-20(18)17-8-9-21(25)22(26)15-17/h3-9,15,18,20H,10-14,16H2,1-2H3,(H,27,30)/t18-,20+/m0/s1
InChIKeyIMLMCJNUGTZFIX-AZUAARDMSA-N
MW446.42 g/mol
LogP5.36
Rot. Bonds5

About 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea

3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea (PubChem CID 67424432) has the molecular formula C24H29Cl2N3O and a molecular weight of 446.42 g/mol. Its IUPAC name is 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea
PubChem CID67424432
Molecular FormulaC24H29Cl2N3O
Molecular Weight446.42 g/mol
Exact Mass445.17
IUPAC Name3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C24H29Cl2N3O/c1-28(2)23(30)27-24(19-6-4-3-5-7-19)10-12-29(13-11-24)16-18-14-20(18)17-8-9-21(25)22(26)15-17/h3-9,15,18,20H,10-14,16H2,1-2H3,(H,27,30)/t18-,20+/m0/s1
InChIKeyIMLMCJNUGTZFIX-AZUAARDMSA-N
XLogP5.36
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.42
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea with MolForge

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Related Compounds

N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
CID 67422380
1,1-dimethyl-3-[4-phenyl-1-[[(1R,2S)-2-phenylcyclopropyl]methyl]piperidin-4-yl]urea
CID 67422842
benzyl(methyl)carbamic acid;N-[1-[[(1S,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide
CID 67424081
N-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]acetamide;1-(4-methoxyphenyl)ethyl-methylcarbamic acid
CID 67424528
1,1-dimethyl-3-(1-phenylcyclopropyl)urea
CID 11217964
cis-(1S,2R)-2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-(2-phenylethyl)cyclopropane-1-carboxamide
CID 142777906
cis-(1S,2R)-2-[[4-(dimethylcarbamoylamino)-4-phenylpiperidin-1-yl]methyl]-N-[(4-fluorophenyl)methyl]-N-methyl-1-phenylcyclopropane-1-carboxamide
CID 67423837
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(3,4-dichlorophenyl)-N-[(2-fluorophenyl)methyl]-N-methylcyclopropane-1-carboxamide
CID 53320999
3-[4-fluoro-1-[[(1R,2R)-2-phenylcyclopropyl]methyl]piperidin-4-yl]phenol
CID 71257843
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-1-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 68771380
1-[1-[[(1R,2S)-2-(3,4-difluorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]ethanone;(4-fluorophenyl)methyl-methylcarbamic acid
CID 67423012
2-[(4-acetamido-4-phenylpiperidin-1-yl)methyl]-N-benzyl-1-(3,4-dichlorophenyl)-N-methylcyclopropane-1-carboxamide;1-phenylethanamine
CID 67421707

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea?
The IUPAC name of 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea (CID 67424432) is 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea.
What is the SMILES notation for 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea?
The canonical SMILES for 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea is CN(C)C(=O)NC1(c2ccccc2)CCN(C[C@@H]2C[C@@H]2c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea?
The InChIKey is IMLMCJNUGTZFIX-AZUAARDMSA-N. The full InChI is InChI=1S/C24H29Cl2N3O/c1-28(2)23(30)27-24(19-6-4-3-5-7-19)10-12-29(13-11-24)16-18-14-20(18)17-8-9-21(25)22(26)15-17/h3-9,15,18,20H,10-14,16H2,1-2H3,(H,27,30)/t18-,20+/m0/s1.
What are the key properties of 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea?
3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea has a molecular weight of 446.42 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[(1R,2S)-2-(3,4-dichlorophenyl)cyclopropyl]methyl]-4-phenylpiperidin-4-yl]-1,1-dimethylurea is sourced from PubChem (CID 67424432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).