3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea

C16H23ClN2O — CID 95776861

IUPAC3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(C[C@@H]2C[C@@H]2C)C(C)C)cc1Cl
InChIInChI=1S/C16H23ClN2O/c1-10(2)19(9-13-7-12(13)4)16(20)18-14-6-5-11(3)15(17)8-14/h5-6,8,10,12-13H,7,9H2,1-4H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyHBIWPOOLRXDRHY-STQMWFEESA-N
MW294.83 g/mol
LogP4.55
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea

3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea (PubChem CID 95776861) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea
PubChem CID95776861
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea
SMILESCc1ccc(NC(=O)N(C[C@@H]2C[C@@H]2C)C(C)C)cc1Cl
InChIInChI=1S/C16H23ClN2O/c1-10(2)19(9-13-7-12(13)4)16(20)18-14-6-5-11(3)15(17)8-14/h5-6,8,10,12-13H,7,9H2,1-4H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyHBIWPOOLRXDRHY-STQMWFEESA-N
XLogP4.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-chloro-4-methylphenyl)-1-[[(1S,2R)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea
CID 95776864
methyl 2-[(3-chloro-4-methylphenyl)carbamoyl-propan-2-ylamino]acetate
CID 60970548
1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-yl-3-pyridin-3-ylurea
CID 95783444
1-(3-amino-3-hydroxyiminopropyl)-3-(3-chloro-4-methylphenyl)-1-propan-2-ylurea
CID 76911557
1-benzyl-3-(3-chloro-4-methylphenyl)-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]urea
CID 95772231
6-[(3-chloro-4-methylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 588270
3-(3-chloro-4-methylphenyl)-1-cyclopropyl-1-(pyridin-4-ylmethyl)urea
CID 24535898
2-[acetyl(cyclopropyl)amino]-N-(3-chloro-4-methylphenyl)acetamide
CID 113158419
2-methyl-5-[[propan-2-yl(propyl)carbamoyl]amino]benzoic acid
CID 63653539
5-[[2-hydroxyethyl(propan-2-yl)carbamoyl]amino]-2-methylbenzoic acid
CID 63653024
N'-(3-chloro-4-methylphenyl)-N-(3-methylbutyl)oxamide
CID 2290781
N-(3-chloro-4-methylphenyl)-2-[1-hydroxypropan-2-yl(methyl)amino]acetamide
CID 112706053

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea (CID 95776861) is 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea is Cc1ccc(NC(=O)N(C[C@@H]2C[C@@H]2C)C(C)C)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea?
The InChIKey is HBIWPOOLRXDRHY-STQMWFEESA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-10(2)19(9-13-7-12(13)4)16(20)18-14-6-5-11(3)15(17)8-14/h5-6,8,10,12-13H,7,9H2,1-4H3,(H,18,20)/t12-,13-/m0/s1.
What are the key properties of 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea?
3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea has a molecular weight of 294.83 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-1-[[(1R,2S)-2-methylcyclopropyl]methyl]-1-propan-2-ylurea is sourced from PubChem (CID 95776861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).