[[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate

C46H53N3O12 — CID 170312628

IUPAC[[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)C(=O)OCOCOc2cc(OC(OCOC=O)N(Cc3cccc(OC)c3)Cc3cccc(OC)c3)cc(N(C)C)c2)c1
InChIInChI=1S/C46H53N3O12/c1-47(2)38-23-43(58-32-57-33-59-45(51)48(26-34-11-7-15-39(19-34)52-3)27-35-12-8-16-40(20-35)53-4)25-44(24-38)61-46(60-31-56-30-50)49(28-36-13-9-17-41(21-36)54-5)29-37-14-10-18-42(22-37)55-6/h7-25,30,46H,26-29,31-33H2,1-6H3
InChIKeyWXIDAFALDFQCFE-UHFFFAOYSA-N
MW839.94 g/mol
LogP7.45
Rot. Bonds25

About [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate

[[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate (PubChem CID 170312628) has the molecular formula C46H53N3O12 and a molecular weight of 839.94 g/mol. Its IUPAC name is [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate.

Molecular Properties

Compound Name[[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate
PubChem CID170312628
Molecular FormulaC46H53N3O12
Molecular Weight839.94 g/mol
Exact Mass839.36
IUPAC Name[[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate
SMILESCOc1cccc(CN(Cc2cccc(OC)c2)C(=O)OCOCOc2cc(OC(OCOC=O)N(Cc3cccc(OC)c3)Cc3cccc(OC)c3)cc(N(C)C)c2)c1
InChIInChI=1S/C46H53N3O12/c1-47(2)38-23-43(58-32-57-33-59-45(51)48(26-34-11-7-15-39(19-34)52-3)27-35-12-8-16-40(20-35)53-4)25-44(24-38)61-46(60-31-56-30-50)49(28-36-13-9-17-41(21-36)54-5)29-37-14-10-18-42(22-37)55-6/h7-25,30,46H,26-29,31-33H2,1-6H3
InChIKeyWXIDAFALDFQCFE-UHFFFAOYSA-N
XLogP7.45
TPSA136.16 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.94
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[[bis[(3-methoxyphenyl)methyl]amino]-[[6-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxy]-2-pyridinyl]oxy]methyl] formate
CID 170312631
2-[[5-[2-[[4-(dimethylamino)phenyl]methyl-[(3-methoxyphenyl)methyl]carbamoyl]oxyethoxy]-3-pyridinyl]oxy]ethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 164739775
2-pyridin-2-yloxyethyl N-[[4-(dimethylamino)phenyl]methyl]-N-[(3-methoxyphenyl)methyl]carbamate
CID 170312615
2-[2-[3-[(2,2-dimethylhydrazinyl)methyl]phenoxy]ethoxy]ethyl N,N-bis[(3-methoxyphenyl)methyl]carbamate
CID 175706492
(2S)-2-amino-N-ethyl-N-[(3-methoxyphenyl)methyl]-3-methylbutanamide
CID 66568463
[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]-5-[(2,2-dimethylhydrazinyl)methyl]phenyl] N,N-bis[(3-methoxyphenyl)methyl]carbamate
CID 164739584
bis[2-[2-[bis[(3-methoxyphenyl)methyl]carbamoyloxy]ethoxy]ethyl] pyridine-2,6-dicarboxylate
CID 164739457
ethyl N-[(3-methoxyphenyl)methyl]-N-methylcarbamate
CID 60636271
2-(4-butoxyphenoxy)-N-[2-(dimethylamino)ethyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 21119889
4-[(3-methoxyphenyl)methyl-methylamino]benzaldehyde
CID 61418108
(2R)-2-amino-N-[(3-methoxyphenyl)methyl]-N,3,3-trimethylbutanamide
CID 103929069
3-[[4-[2-[3-(dimethylamino)phenoxy]ethoxymethyl]-N-[(3-methoxyphenyl)methyl]anilino]methyl]-N,N-dimethylaniline
CID 167466319

Frequently Asked Questions

What is the IUPAC name of [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate?
The IUPAC name of [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate (CID 170312628) is [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate.
What is the SMILES notation for [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate?
The canonical SMILES for [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate is COc1cccc(CN(Cc2cccc(OC)c2)C(=O)OCOCOc2cc(OC(OCOC=O)N(Cc3cccc(OC)c3)Cc3cccc(OC)c3)cc(N(C)C)c2)c1.
What is the InChIKey of [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate?
The InChIKey is WXIDAFALDFQCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53N3O12/c1-47(2)38-23-43(58-32-57-33-59-45(51)48(26-34-11-7-15-39(19-34)52-3)27-35-12-8-16-40(20-35)53-4)25-44(24-38)61-46(60-31-56-30-50)49(28-36-13-9-17-41(21-36)54-5)29-37-14-10-18-42(22-37)55-6/h7-25,30,46H,26-29,31-33H2,1-6H3.
What are the key properties of [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate?
[[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate has a molecular weight of 839.94 g/mol, XLogP of 7.45, 25 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [[bis[(3-methoxyphenyl)methyl]amino]-[3-[bis[(3-methoxyphenyl)methyl]carbamoyloxymethoxymethoxy]-5-(dimethylamino)phenoxy]methoxy]methyl formate is sourced from PubChem (CID 170312628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).