benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride

C28H27ClN3O5P — CID 11548492

IUPACbenzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C28H26N3O5P.ClH/c29-26(30)22-16-18-23(19-17-22)27(31-28(32)34-20-21-10-4-1-5-11-21)37(33,35-24-12-6-2-7-13-24)36-25-14-8-3-9-15-25;/h1-19,27H,20H2,(H3,29,30)(H,31,32);1H
InChIKeyKJDRMXGHEINYCK-UHFFFAOYSA-N
MW551.97 g/mol
LogP6.67
Rot. Bonds10

About benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride

benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride (PubChem CID 11548492) has the molecular formula C28H27ClN3O5P and a molecular weight of 551.97 g/mol. Its IUPAC name is benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
PubChem CID11548492
Molecular FormulaC28H27ClN3O5P
Molecular Weight551.97 g/mol
Exact Mass551.14
IUPAC Namebenzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1
InChIInChI=1S/C28H26N3O5P.ClH/c29-26(30)22-16-18-23(19-17-22)27(31-28(32)34-20-21-10-4-1-5-11-21)37(33,35-24-12-6-2-7-13-24)36-25-14-8-3-9-15-25;/h1-19,27H,20H2,(H3,29,30)(H,31,32);1H
InChIKeyKJDRMXGHEINYCK-UHFFFAOYSA-N
XLogP6.67
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.97
LogP ≤ 56.67
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-[(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
benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
CID 161267143
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
methyl N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
CID 155519810
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate
CID 155527418
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
benzyl N-[phenyl-[phenyl(phenylmethoxy)phosphoryl]methyl]carbamate
CID 15183613
benzyl N-[[methoxy(methyl)phosphoryl]-phenylmethyl]carbamate
CID 134104684
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
benzyl N-[(R)-diethoxyphosphoryl-(4-nitrophenyl)methyl]carbamate
CID 101262306

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride (CID 11548492) is benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride is Cl.[H]/N=C(\N)c1ccc(C(NC(=O)OCc2ccccc2)P(=O)(Oc2ccccc2)Oc2ccccc2)cc1.
What is the InChIKey of benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride?
The InChIKey is KJDRMXGHEINYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N3O5P.ClH/c29-26(30)22-16-18-23(19-17-22)27(31-28(32)34-20-21-10-4-1-5-11-21)37(33,35-24-12-6-2-7-13-24)36-25-14-8-3-9-15-25;/h1-19,27H,20H2,(H3,29,30)(H,31,32);1H.
What are the key properties of benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride?
benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride has a molecular weight of 551.97 g/mol, XLogP of 6.67, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(4-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride is sourced from PubChem (CID 11548492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).