benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride

C33H36ClN6O7P — CID 165437259

IUPACbenzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
SMILESCC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(N=C(N)N)cc2)NC(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C33H35N6O7P.ClH/c1-22(40)36-26-12-16-29(17-13-26)45-47(43,46-30-18-14-27(15-19-30)37-23(2)41)31(20-24-8-10-28(11-9-24)38-32(34)35)39-33(42)44-21-25-6-4-3-5-7-25;/h3-19,31H,20-21H2,1-2H3,(H,36,40)(H,37,41)(H,39,42)(H4,34,35,38);1H
InChIKeyJPWDMNMNMWTOHS-UHFFFAOYSA-N
MW695.11 g/mol
LogP6.08
Rot. Bonds13

About benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride

benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride (PubChem CID 165437259) has the molecular formula C33H36ClN6O7P and a molecular weight of 695.11 g/mol. Its IUPAC name is benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
PubChem CID165437259
Molecular FormulaC33H36ClN6O7P
Molecular Weight695.11 g/mol
Exact Mass694.21
IUPAC Namebenzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride
SMILESCC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(N=C(N)N)cc2)NC(=O)OCc2ccccc2)cc1.Cl
InChIInChI=1S/C33H35N6O7P.ClH/c1-22(40)36-26-12-16-29(17-13-26)45-47(43,46-30-18-14-27(15-19-30)37-23(2)41)31(20-24-8-10-28(11-9-24)38-32(34)35)39-33(42)44-21-25-6-4-3-5-7-25;/h3-19,31H,20-21H2,1-2H3,(H,36,40)(H,37,41)(H,39,42)(H4,34,35,38);1H
InChIKeyJPWDMNMNMWTOHS-UHFFFAOYSA-N
XLogP6.08
TPSA196.46 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.11
LogP ≤ 56.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 16718808
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]phenyl]ethyl]carbamate
CID 135541893
(2,3,4,5,6-pentafluorophenyl)methyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 155537767
benzyl N-[1-diphenoxyphosphoryl-2-(4-fluorophenyl)ethyl]carbamate
CID 155541554
benzyl N-[2-(4-hydroxyphenyl)-1-[methoxy(phenoxy)phosphoryl]ethyl]carbamate
CID 155539004
2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate
CID 89158181
benzyl N-[(1S)-1-cyano-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate
CID 46881884
2-prop-2-ynoxyethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 90006451
benzyl N-[(1S)-1-diphenoxyphosphorylbutyl]carbamate
CID 26477193
2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethyl N-[2-[4-(diaminomethylideneamino)phenyl]-1-diphenoxyphosphorylethyl]carbamate;2,2,2-trifluoroacetic acid
CID 89158536
tert-butyl N-[4-[2-diphenoxyphosphoryl-2-(methoxycarbonylamino)ethyl]phenyl]carbamate
CID 24748793
benzyl N-[[3-(diaminomethylideneamino)phenyl]-diphenoxyphosphorylmethyl]carbamate
CID 11204493

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride (CID 165437259) is benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride is CC(=O)Nc1ccc(OP(=O)(Oc2ccc(NC(C)=O)cc2)C(Cc2ccc(N=C(N)N)cc2)NC(=O)OCc2ccccc2)cc1.Cl.
What is the InChIKey of benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride?
The InChIKey is JPWDMNMNMWTOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N6O7P.ClH/c1-22(40)36-26-12-16-29(17-13-26)45-47(43,46-30-18-14-27(15-19-30)37-23(2)41)31(20-24-8-10-28(11-9-24)38-32(34)35)39-33(42)44-21-25-6-4-3-5-7-25;/h3-19,31H,20-21H2,1-2H3,(H,36,40)(H,37,41)(H,39,42)(H4,34,35,38);1H.
What are the key properties of benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride?
benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride has a molecular weight of 695.11 g/mol, XLogP of 6.08, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-bis(4-acetamidophenoxy)phosphoryl-2-[4-(diaminomethylideneamino)phenyl]ethyl]carbamate;hydrochloride is sourced from PubChem (CID 165437259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).