[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate

C22H27N2O7P — CID 11798263

IUPAC[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate
SMILESNC(=O)c1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1
InChIInChI=1S/C22H27N2O7P/c23-21(25)19-12-16(6-11-20(19)30-14-15-4-2-1-3-5-15)13-24-22(26)17-7-9-18(10-8-17)31-32(27,28)29/h6-12,15H,1-5,13-14H2,(H2,23,25)(H,24,26)(H2,27,28,29)
InChIKeyZJCVHWSYYIBAPQ-UHFFFAOYSA-N
MW462.44 g/mol
LogP3.15
Rot. Bonds9

About [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate

[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate (PubChem CID 11798263) has the molecular formula C22H27N2O7P and a molecular weight of 462.44 g/mol. Its IUPAC name is [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate
PubChem CID11798263
Molecular FormulaC22H27N2O7P
Molecular Weight462.44 g/mol
Exact Mass462.16
IUPAC Name[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate
SMILESNC(=O)c1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1
InChIInChI=1S/C22H27N2O7P/c23-21(25)19-12-16(6-11-20(19)30-14-15-4-2-1-3-5-15)13-24-22(26)17-7-9-18(10-8-17)31-32(27,28)29/h6-12,15H,1-5,13-14H2,(H2,23,25)(H,24,26)(H2,27,28,29)
InChIKeyZJCVHWSYYIBAPQ-UHFFFAOYSA-N
XLogP3.15
TPSA148.18 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.44
LogP ≤ 53.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

Krp-101
CID 9825046
2-{[3-(Piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218485
2-{[4-Fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218486
5-Fluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218495
{4-[(2S)-2-Acetamido-3-({(1S)-1-[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]ethyl}amino)-3-oxopropyl]-2-phosphonophenoxy}acetic acid
CID 446300
2-ethoxy-N-{2-[(2-ethoxybenzoyl)amino]ethyl}benzamide
CID 1769368
[(4-{2-Acetylamino-2-[1-(3-carbamoyl-4-cyclohexylmethoxy-phenyl)-ethylcarbamoyl]-ethyl}-phenyl)-phosphono-methyl]-phosphonic acid
CID 9939269
2-({3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]phenyl}methoxy)benzamide
CID 11553859
2-({3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methoxy)benzamide
CID 25218487
4,5-Difluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218496
4-Fluoro-2-{[4-fluoro-3-(piperazin-1-ylcarbonyl)phenyl]methoxy}benzamide
CID 25218497
2-({3-[(4-Cyclopentanecarbonylpiperazin-1-yl)carbonyl]-4-fluorophenyl}methoxy)-5-fluorobenzamide
CID 25218500

Frequently Asked Questions

What is the IUPAC name of [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate (CID 11798263) is [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate is NC(=O)c1cc(CNC(=O)c2ccc(OP(=O)(O)O)cc2)ccc1OCC1CCCCC1.
What is the InChIKey of [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate?
The InChIKey is ZJCVHWSYYIBAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N2O7P/c23-21(25)19-12-16(6-11-20(19)30-14-15-4-2-1-3-5-15)13-24-22(26)17-7-9-18(10-8-17)31-32(27,28)29/h6-12,15H,1-5,13-14H2,(H2,23,25)(H,24,26)(H2,27,28,29).
What are the key properties of [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate?
[4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate has a molecular weight of 462.44 g/mol, XLogP of 3.15, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[3-carbamoyl-4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 11798263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).