1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea

C44H66N6O2 — CID 70184948

IUPAC1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)N(C[C@@H]1CCC[C@H](CN(C(=O)Nc2ccc(N3CCCCC3)cc2)C2CCCCC2)C1)C1CCCCC1
InChIInChI=1S/C44H66N6O2/c51-43(45-37-20-24-39(25-21-37)47-28-9-3-10-29-47)49(41-16-5-1-6-17-41)33-35-14-13-15-36(32-35)34-50(42-18-7-2-8-19-42)44(52)46-38-22-26-40(27-23-38)48-30-11-4-12-31-48/h20-27,35-36,41-42H,1-19,28-34H2,(H,45,51)(H,46,52)/t35-,36+
InChIKeyJNAJCCZWRDOPNF-TYHGNQNSSA-N
MW711.05 g/mol
LogP10.51
Rot. Bonds10

About 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea

1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea (PubChem CID 70184948) has the molecular formula C44H66N6O2 and a molecular weight of 711.05 g/mol. Its IUPAC name is 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea.

Molecular Properties

Compound Name1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea
PubChem CID70184948
Molecular FormulaC44H66N6O2
Molecular Weight711.05 g/mol
Exact Mass710.52
IUPAC Name1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea
SMILESO=C(Nc1ccc(N2CCCCC2)cc1)N(C[C@@H]1CCC[C@H](CN(C(=O)Nc2ccc(N3CCCCC3)cc2)C2CCCCC2)C1)C1CCCCC1
InChIInChI=1S/C44H66N6O2/c51-43(45-37-20-24-39(25-21-37)47-28-9-3-10-29-47)49(41-16-5-1-6-17-41)33-35-14-13-15-36(32-35)34-50(42-18-7-2-8-19-42)44(52)46-38-22-26-40(27-23-38)48-30-11-4-12-31-48/h20-27,35-36,41-42H,1-19,28-34H2,(H,45,51)(H,46,52)/t35-,36+
InChIKeyJNAJCCZWRDOPNF-TYHGNQNSSA-N
XLogP10.51
TPSA71.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.05
LogP ≤ 510.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(azocan-1-yl)phenyl]-1-[[4-[[[4-(azocan-1-yl)phenyl]carbamoyl-cyclohexylamino]methyl]cyclohexyl]methyl]-1-cyclohexylurea
CID 18934994
1-cycloheptyl-1-[[(1S,3R)-3-[[cycloheptyl-[[4-(dimethylamino)phenyl]carbamoyl]amino]methyl]cyclohexyl]methyl]-3-[4-(dimethylamino)phenyl]urea
CID 70184924
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
N-(4-pyrrolidin-1-ylphenyl)cyclobutanecarboxamide
CID 41491961
2-[(4-pyrrolidin-1-ylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 82036772
N-cyclohexyl-N'-(4-pyrrolidin-1-ylphenyl)propanediamide
CID 108942640
N-[4-[4-(cyclohexanecarbonyl)piperazin-1-yl]phenyl]cyclobutanecarboxamide
CID 1055992
N-(cyclohexylmethyl)-4-piperidin-1-ylaniline
CID 43228030
2-(8-azabicyclo[3.2.1]octan-8-yl)-N-[4-(azepan-1-yl)phenyl]acetamide
CID 166024724
2-(diethylamino)-N-(4-piperidin-1-ylphenyl)acetamide
CID 51178920

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea?
The IUPAC name of 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea (CID 70184948) is 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea.
What is the SMILES notation for 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea?
The canonical SMILES for 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea is O=C(Nc1ccc(N2CCCCC2)cc1)N(C[C@@H]1CCC[C@H](CN(C(=O)Nc2ccc(N3CCCCC3)cc2)C2CCCCC2)C1)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea?
The InChIKey is JNAJCCZWRDOPNF-TYHGNQNSSA-N. The full InChI is InChI=1S/C44H66N6O2/c51-43(45-37-20-24-39(25-21-37)47-28-9-3-10-29-47)49(41-16-5-1-6-17-41)33-35-14-13-15-36(32-35)34-50(42-18-7-2-8-19-42)44(52)46-38-22-26-40(27-23-38)48-30-11-4-12-31-48/h20-27,35-36,41-42H,1-19,28-34H2,(H,45,51)(H,46,52)/t35-,36+.
What are the key properties of 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea?
1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea has a molecular weight of 711.05 g/mol, XLogP of 10.51, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-1-[[(1S,3R)-3-[[cyclohexyl-[(4-piperidin-1-ylphenyl)carbamoyl]amino]methyl]cyclohexyl]methyl]-3-(4-piperidin-1-ylphenyl)urea is sourced from PubChem (CID 70184948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).