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

C21H26NO6P — CID 10812007

IUPAC[4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate
SMILESO=C(NCc1ccc(OCC2CCCCC2)cc1)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C21H26NO6P/c23-21(18-8-12-20(13-9-18)28-29(24,25)26)22-14-16-6-10-19(11-7-16)27-15-17-4-2-1-3-5-17/h6-13,17H,1-5,14-15H2,(H,22,23)(H2,24,25,26)
InChIKeyVKIWORIFFBZFHJ-UHFFFAOYSA-N
MW419.41 g/mol
LogP4.05
Rot. Bonds8

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

[4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate (PubChem CID 10812007) has the molecular formula C21H26NO6P and a molecular weight of 419.41 g/mol. Its IUPAC name is [4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate.

Molecular Properties

Compound Name[4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate
PubChem CID10812007
Molecular FormulaC21H26NO6P
Molecular Weight419.41 g/mol
Exact Mass419.15
IUPAC Name[4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate
SMILESO=C(NCc1ccc(OCC2CCCCC2)cc1)c1ccc(OP(=O)(O)O)cc1
InChIInChI=1S/C21H26NO6P/c23-21(18-8-12-20(13-9-18)28-29(24,25)26)22-14-16-6-10-19(11-7-16)27-15-17-4-2-1-3-5-17/h6-13,17H,1-5,14-15H2,(H,22,23)(H2,24,25,26)
InChIKeyVKIWORIFFBZFHJ-UHFFFAOYSA-N
XLogP4.05
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.41
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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4-[(carbamoylamino)methyl]-N-[4-(cyclopropylmethoxy)phenyl]benzamide
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4-(cyclopropylmethoxy)-N-ethylbenzamide
CID 60572461
N-(3-amino-2-methylpropyl)-4-(cyclohexylmethoxy)benzamide;hydrochloride
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cyclohexyl 2-[4-(benzylcarbamoyl)phenoxy]acetate
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4-(cyclohexylmethoxy)-N-(2-piperazin-1-ylethyl)benzamide
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4-ethoxy-N-[[4-[[(4-ethoxybenzoyl)amino]methyl]phenyl]methyl]benzamide
CID 3528873
4-[[(2R)-oxolan-2-yl]methoxy]-N-[[4-(piperidine-1-carbonyl)phenyl]methyl]benzamide
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CID 46494621

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate?
The IUPAC name of [4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate (CID 10812007) is [4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate.
What is the SMILES notation for [4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate?
The canonical SMILES for [4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate is O=C(NCc1ccc(OCC2CCCCC2)cc1)c1ccc(OP(=O)(O)O)cc1.
What is the InChIKey of [4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate?
The InChIKey is VKIWORIFFBZFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26NO6P/c23-21(18-8-12-20(13-9-18)28-29(24,25)26)22-14-16-6-10-19(11-7-16)27-15-17-4-2-1-3-5-17/h6-13,17H,1-5,14-15H2,(H,22,23)(H2,24,25,26).
What are the key properties of [4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate?
[4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate has a molecular weight of 419.41 g/mol, XLogP of 4.05, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(cyclohexylmethoxy)phenyl]methylcarbamoyl]phenyl] dihydrogen phosphate is sourced from PubChem (CID 10812007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).