[bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate

C35H38N2O7 — CID 18396864

IUPAC[bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate
SMILESCOc1ccc(C(O/C(CCNC(=O)OCc2ccccc2)=N/C(CO)CO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H38N2O7/c1-41-31-17-13-28(14-18-31)35(27-11-7-4-8-12-27,29-15-19-32(42-2)20-16-29)44-33(37-30(23-38)24-39)21-22-36-34(40)43-25-26-9-5-3-6-10-26/h3-20,30,38-39H,21-25H2,1-2H3,(H,36,40)/b37-33+
InChIKeyGNCBXWPYQWPNCU-LAWMERGMSA-N
MW598.70 g/mol
LogP5.08
Rot. Bonds14

About [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate

[bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate (PubChem CID 18396864) has the molecular formula C35H38N2O7 and a molecular weight of 598.70 g/mol. Its IUPAC name is [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate.

Molecular Properties

Compound Name[bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate
PubChem CID18396864
Molecular FormulaC35H38N2O7
Molecular Weight598.70 g/mol
Exact Mass598.27
IUPAC Name[bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate
SMILESCOc1ccc(C(O/C(CCNC(=O)OCc2ccccc2)=N/C(CO)CO)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C35H38N2O7/c1-41-31-17-13-28(14-18-31)35(27-11-7-4-8-12-27,29-15-19-32(42-2)20-16-29)44-33(37-30(23-38)24-39)21-22-36-34(40)43-25-26-9-5-3-6-10-26/h3-20,30,38-39H,21-25H2,1-2H3,(H,36,40)/b37-33+
InChIKeyGNCBXWPYQWPNCU-LAWMERGMSA-N
XLogP5.08
TPSA118.84 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.70
LogP ≤ 55.08
H-Bond Donors ≤ 53
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': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[5-[bis(4-methoxyphenyl)-phenylmethoxy]-3-hydroxypentyl]carbamate
CID 68749958
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
(4-methoxyphenyl)methyl N-[(Z)-4-tritylsulfanylbut-3-enyl]carbamate
CID 139702002
benzyl N-(3,4-dihydroxybutyl)carbamate
CID 66736526
benzyl N-[(4R)-4-amino-5-[[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]amino]-5-oxopentyl]carbamate;hydrochloride
CID 131722076
benzyl N-[2-(methylamino)ethyl]carbamate
CID 10822258
benzyl N-[(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]carbamate
CID 54311915
benzyl N-[(2S)-2,3-dihydroxy-1-(4-methoxyphenyl)propyl]carbamate
CID 126575938
benzyl N-[(2R,3R)-2-hydroxy-3-(4-methoxyphenoxy)-2-methylbutyl]carbamate
CID 139247207
benzyl N-[2-(4-methoxyanilino)-2-oxoethyl]carbamate
CID 60596184
methyl 2-hydroxy-3,3-diphenyl-3-[2-(phenylmethoxycarbonylamino)ethoxy]propanoate
CID 18675620
benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine
CID 158225317

Frequently Asked Questions

What is the IUPAC name of [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate?
The IUPAC name of [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate (CID 18396864) is [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate.
What is the SMILES notation for [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate?
The canonical SMILES for [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate is COc1ccc(C(O/C(CCNC(=O)OCc2ccccc2)=N/C(CO)CO)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate?
The InChIKey is GNCBXWPYQWPNCU-LAWMERGMSA-N. The full InChI is InChI=1S/C35H38N2O7/c1-41-31-17-13-28(14-18-31)35(27-11-7-4-8-12-27,29-15-19-32(42-2)20-16-29)44-33(37-30(23-38)24-39)21-22-36-34(40)43-25-26-9-5-3-6-10-26/h3-20,30,38-39H,21-25H2,1-2H3,(H,36,40)/b37-33+.
What are the key properties of [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate?
[bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate has a molecular weight of 598.70 g/mol, XLogP of 5.08, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [bis(4-methoxyphenyl)-phenylmethyl] N-(1,3-dihydroxypropan-2-yl)-3-(phenylmethoxycarbonylamino)propanimidate is sourced from PubChem (CID 18396864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).