benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride

C32H29ClN3O5P — CID 161267143

IUPACbenzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2c(C(NC(=O)OCc3ccccc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cccc2c1
InChIInChI=1S/C32H28N3O5P.ClH/c33-30(34)25-19-20-28-24(21-25)13-10-18-29(28)31(35-32(36)38-22-23-11-4-1-5-12-23)41(37,39-26-14-6-2-7-15-26)40-27-16-8-3-9-17-27;/h1-21,31H,22H2,(H3,33,34)(H,35,36);1H
InChIKeyVDIJAMLUSIOXNN-UHFFFAOYSA-N
MW602.03 g/mol
LogP7.82
Rot. Bonds10

About benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride

benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride (PubChem CID 161267143) has the molecular formula C32H29ClN3O5P and a molecular weight of 602.03 g/mol. Its IUPAC name is benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
PubChem CID161267143
Molecular FormulaC32H29ClN3O5P
Molecular Weight602.03 g/mol
Exact Mass601.15
IUPAC Namebenzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride
SMILESCl.[H]/N=C(\N)c1ccc2c(C(NC(=O)OCc3ccccc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cccc2c1
InChIInChI=1S/C32H28N3O5P.ClH/c33-30(34)25-19-20-28-24(21-25)13-10-18-29(28)31(35-32(36)38-22-23-11-4-1-5-12-23)41(37,39-26-14-6-2-7-15-26)40-27-16-8-3-9-17-27;/h1-21,31H,22H2,(H3,33,34)(H,35,36);1H
InChIKeyVDIJAMLUSIOXNN-UHFFFAOYSA-N
XLogP7.82
TPSA123.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.03
LogP ≤ 57.82
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-[(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 N-[(3-carbamimidoylphenyl)-diphenoxyphosphorylmethyl]carbamate
CID 155519810
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493
2-(4-carbamimidoylphenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 139908653
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate
CID 13176887
benzyl N-[(2R)-1-[[2-(4-carbamimidoylphenyl)-1-[dihydroxy(phenyl)-λ5-phosphanylidene]ethyl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]carbamate
CID 91931138
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
benzyl N-[diethoxyphosphoryl-(2-methoxyphenyl)methyl]carbamate
CID 23420220
(6-carbamimidoylnaphthalen-2-yl) 4-(phenylmethoxycarbonylaminomethyl)benzoate;methanesulfonic acid
CID 13176888
benzyl N-[[4-(dimethylamino)-3-nitrophenyl]-diphenoxyphosphorylmethyl]carbamate
CID 155527418

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride (CID 161267143) is benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride is Cl.[H]/N=C(\N)c1ccc2c(C(NC(=O)OCc3ccccc3)P(=O)(Oc3ccccc3)Oc3ccccc3)cccc2c1.
What is the InChIKey of benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride?
The InChIKey is VDIJAMLUSIOXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N3O5P.ClH/c33-30(34)25-19-20-28-24(21-25)13-10-18-29(28)31(35-32(36)38-22-23-11-4-1-5-12-23)41(37,39-26-14-6-2-7-15-26)40-27-16-8-3-9-17-27;/h1-21,31H,22H2,(H3,33,34)(H,35,36);1H.
What are the key properties of benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride?
benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride has a molecular weight of 602.03 g/mol, XLogP of 7.82, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(6-carbamimidoylnaphthalen-1-yl)-diphenoxyphosphorylmethyl]carbamate;hydrochloride is sourced from PubChem (CID 161267143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).