methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate

C22H22N3O5P — CID 155519810

IUPACmethyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
SMILES[H]/N=C(\N)c1cccc(C(NC(=O)OC)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C22H22N3O5P/c1-28-22(26)25-21(17-10-8-9-16(15-17)20(23)24)31(27,29-18-11-4-2-5-12-18)30-19-13-6-3-7-14-19/h2-15,21H,1H3,(H3,23,24)(H,25,26)
InChIKeyVNDFYKKDXBBDNB-UHFFFAOYSA-N
MW439.41 g/mol
LogP4.68
Rot. Bonds8

About methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate

methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate (PubChem CID 155519810) has the molecular formula C22H22N3O5P and a molecular weight of 439.41 g/mol. Its IUPAC name is methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
PubChem CID155519810
Molecular FormulaC22H22N3O5P
Molecular Weight439.41 g/mol
Exact Mass439.13
IUPAC Namemethyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
SMILES[H]/N=C(\N)c1cccc(C(NC(=O)OC)P(=O)(Oc2ccccc2)Oc2ccccc2)c1
InChIInChI=1S/C22H22N3O5P/c1-28-22(26)25-21(17-10-8-9-16(15-17)20(23)24)31(27,29-18-11-4-2-5-12-18)30-19-13-6-3-7-14-19/h2-15,21H,1H3,(H3,23,24)(H,25,26)
InChIKeyVNDFYKKDXBBDNB-UHFFFAOYSA-N
XLogP4.68
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 11548492
benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 161267143
benzyl N-[(2S)-1-[[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 10723348
benzyl N-[(2S)-1-[[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10604291
methyl 4-(3-carbamimidoylphenyl)-3,4-dihydroxybutanoate
CID 171895560
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid;2-methylpropan-1-amine
CID 172846571
(3-carbamimidoylphenyl) (2S)-2-aminopropanoate
CID 68930399
benzyl N-[diethoxyphosphoryl-(3-methoxyphenyl)methyl]carbamate
CID 23420217
[2-[1-(3-methoxyphenyl)ethylamino]-2-oxoethyl] N-(3-carbamimidoylphenyl)carbamate
CID 73173522
methyl 3-benzamido-2-[(3-carbamimidoylphenyl)methyl]-3-naphthalen-2-ylpropanoate
CID 20708090
4-[(4-aminocyclohexyl)methyl]cyclohexan-1-amine;(2R)-2-[(3-carbamimidoylbenzoyl)amino]-2-phenylacetic acid
CID 172773145

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate?
The IUPAC name of methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate (CID 155519810) is methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate.
What is the SMILES notation for methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate?
The canonical SMILES for methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate is [H]/N=C(\N)c1cccc(C(NC(=O)OC)P(=O)(Oc2ccccc2)Oc2ccccc2)c1.
What is the InChIKey of methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate?
The InChIKey is VNDFYKKDXBBDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N3O5P/c1-28-22(26)25-21(17-10-8-9-16(15-17)20(23)24)31(27,29-18-11-4-2-5-12-18)30-19-13-6-3-7-14-19/h2-15,21H,1H3,(H3,23,24)(H,25,26).
What are the key properties of methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate?
methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate has a molecular weight of 439.41 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate is sourced from PubChem (CID 155519810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).