1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea

C22H26Cl2N4O2 — CID 27138030

IUPAC1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESO=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2ccccc2Cl)C1)Nc1ccccc1Cl
InChIInChI=1S/C22H26Cl2N4O2/c23-17-8-1-3-10-19(17)27-21(29)25-13-15-6-5-7-16(12-15)14-26-22(30)28-20-11-4-2-9-18(20)24/h1-4,8-11,15-16H,5-7,12-14H2,(H2,25,27,29)(H2,26,28,30)/t15-,16-/m0/s1
InChIKeyKCCFPAJBOLQVHE-HOTGVXAUSA-N
MW449.38 g/mol
LogP5.74
Rot. Bonds6

About 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea

1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea (PubChem CID 27138030) has the molecular formula C22H26Cl2N4O2 and a molecular weight of 449.38 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea.

Molecular Properties

Compound Name1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
PubChem CID27138030
Molecular FormulaC22H26Cl2N4O2
Molecular Weight449.38 g/mol
Exact Mass448.14
IUPAC Name1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
SMILESO=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2ccccc2Cl)C1)Nc1ccccc1Cl
InChIInChI=1S/C22H26Cl2N4O2/c23-17-8-1-3-10-19(17)27-21(29)25-13-15-6-5-7-16(12-15)14-26-22(30)28-20-11-4-2-9-18(20)24/h1-4,8-11,15-16H,5-7,12-14H2,(H2,25,27,29)(H2,26,28,30)/t15-,16-/m0/s1
InChIKeyKCCFPAJBOLQVHE-HOTGVXAUSA-N
XLogP5.74
TPSA82.26 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.38
LogP ≤ 55.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Analyze 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea with MolForge

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Related Compounds

1-(3-chloro-2-hydroxyphenyl)-3-(cyclohexylmethyl)urea
CID 69012648
1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[[3-[(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoylamino)methyl]cyclohexyl]methyl]urea
CID 43834022
1-(2-chloro-4-methylphenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111472842
1-(2-chloro-3-pyridinyl)-3-(cyclohexylmethyl)urea
CID 108902883
1-(4-amino-2-chlorophenyl)-3-(cyclopentylmethyl)urea
CID 108902549
1-[(3-hydroxycyclohexyl)methyl]-3-(2-propylphenyl)urea
CID 111473593
1-(2-chlorophenyl)-3-(2-piperidin-3-ylethyl)urea
CID 63628893
1-(2-chlorophenyl)-3-(1,4-oxazepan-6-ylmethyl)urea
CID 56885160
2-[2-(cyclobutylmethylcarbamoylamino)phenoxy]acetic acid
CID 63746736
1-[2-[ethyl(methyl)amino]phenyl]-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111474827
1-(2,3-difluorophenyl)-3-[(3-hydroxycyclohexyl)methyl]urea
CID 111474346
1-(4-sulfanylphenyl)-3-[[3-[[(4-sulfanylphenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea
CID 43834026

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The IUPAC name of 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea (CID 27138030) is 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea.
What is the SMILES notation for 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The canonical SMILES for 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea is O=C(NC[C@H]1CCC[C@H](CNC(=O)Nc2ccccc2Cl)C1)Nc1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
The InChIKey is KCCFPAJBOLQVHE-HOTGVXAUSA-N. The full InChI is InChI=1S/C22H26Cl2N4O2/c23-17-8-1-3-10-19(17)27-21(29)25-13-15-6-5-7-16(12-15)14-26-22(30)28-20-11-4-2-9-18(20)24/h1-4,8-11,15-16H,5-7,12-14H2,(H2,25,27,29)(H2,26,28,30)/t15-,16-/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea?
1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea has a molecular weight of 449.38 g/mol, XLogP of 5.74, 6 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-3-[[(1S,3S)-3-[[(2-chlorophenyl)carbamoylamino]methyl]cyclohexyl]methyl]urea is sourced from PubChem (CID 27138030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).