3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea

C48H74N6O2 — CID 18934994

IUPAC3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea
SMILESO=C(Nc1ccc(N2CCCCCCC2)cc1)N(CC1CCC(CN(C(=O)Nc2ccc(N3CCCCCCC3)cc2)C2CCCCC2)CC1)C1CCCCC1
InChIInChI=1S/C48H74N6O2/c55-47(49-41-25-29-43(30-26-41)51-33-13-3-1-4-14-34-51)53(45-17-9-7-10-18-45)37-39-21-23-40(24-22-39)38-54(46-19-11-8-12-20-46)48(56)50-42-27-31-44(32-28-42)52-35-15-5-2-6-16-36-52/h25-32,39-40,45-46H,1-24,33-38H2,(H,49,55)(H,50,56)
InChIKeyMGXSOQNFZKVOLX-UHFFFAOYSA-N
MW767.16 g/mol
LogP12.07
Rot. Bonds10

About 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea

3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea (PubChem CID 18934994) has the molecular formula C48H74N6O2 and a molecular weight of 767.16 g/mol. Its IUPAC name is 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea.

Molecular Properties

Compound Name3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea
PubChem CID18934994
Molecular FormulaC48H74N6O2
Molecular Weight767.16 g/mol
Exact Mass766.59
IUPAC Name3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea
SMILESO=C(Nc1ccc(N2CCCCCCC2)cc1)N(CC1CCC(CN(C(=O)Nc2ccc(N3CCCCCCC3)cc2)C2CCCCC2)CC1)C1CCCCC1
InChIInChI=1S/C48H74N6O2/c55-47(49-41-25-29-43(30-26-41)51-33-13-3-1-4-14-34-51)53(45-17-9-7-10-18-45)37-39-21-23-40(24-22-39)38-54(46-19-11-8-12-20-46)48(56)50-42-27-31-44(32-28-42)52-35-15-5-2-6-16-36-52/h25-32,39-40,45-46H,1-24,33-38H2,(H,49,55)(H,50,56)
InChIKeyMGXSOQNFZKVOLX-UHFFFAOYSA-N
XLogP12.07
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.16
LogP ≤ 512.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea with MolForge

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Related Compounds

1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea
CID 70184948
2-[cyclohexylmethyl(cyclopropyl)amino]-N-(4-pyrrolidin-1-ylphenyl)acetamide
CID 52684884
1-[(2-hydroxycyclopentyl)methyl]-1-methyl-3-(4-piperidin-1-ylphenyl)urea
CID 109396901
1-(cyclohexylmethyl)-3-(4-piperidin-1-ylphenyl)urea
CID 108902937
1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184924
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
1-cyclopropyl-1-(cyclopropylmethyl)-3-[4-(2-morpholin-4-ylethyl)phenyl]urea
CID 154747609
2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 82036772
N-cyclohexyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108942640
2-(8-azabicyclo[3.2.1]octan-8-yl)-N-[4-(azepan-1-yl)phenyl]acetamide
CID 166024724
3-(cyclopentylamino)-N-(4-piperidin-1-ylphenyl)propanamide
CID 109013734
(4-pyrrolidin-1-ylphenyl)carbamic acid
CID 91209465

Frequently Asked Questions

What is the IUPAC name of 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea?
The IUPAC name of 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea (CID 18934994) is 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea.
What is the SMILES notation for 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea?
The canonical SMILES for 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea is O=C(Nc1ccc(N2CCCCCCC2)cc1)N(CC1CCC(CN(C(=O)Nc2ccc(N3CCCCCCC3)cc2)C2CCCCC2)CC1)C1CCCCC1.
What is the InChIKey of 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea?
The InChIKey is MGXSOQNFZKVOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H74N6O2/c55-47(49-41-25-29-43(30-26-41)51-33-13-3-1-4-14-34-51)53(45-17-9-7-10-18-45)37-39-21-23-40(24-22-39)38-54(46-19-11-8-12-20-46)48(56)50-42-27-31-44(32-28-42)52-35-15-5-2-6-16-36-52/h25-32,39-40,45-46H,1-24,33-38H2,(H,49,55)(H,50,56).
What are the key properties of 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea?
3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea has a molecular weight of 767.16 g/mol, XLogP of 12.07, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea is sourced from PubChem (CID 18934994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).