[2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate

C51H50N4O2 — CID 172723682

IUPAC[2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(N(C)C)ccc1C(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C51H50N4O2/c1-52-51(56)57-49-34-47(53(2)3)32-33-48(49)50(43-24-28-45(29-25-43)54(35-39-16-8-4-9-17-39)36-40-18-10-5-11-19-40)44-26-30-46(31-27-44)55(37-41-20-12-6-13-21-41)38-42-22-14-7-15-23-42/h4-34,50H,35-38H2,1-3H3,(H,52,56)
InChIKeyGVYHIPNCSRUEJY-UHFFFAOYSA-N
MW750.99 g/mol
LogP11.06
Rot. Bonds15

About [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate

[2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate (PubChem CID 172723682) has the molecular formula C51H50N4O2 and a molecular weight of 750.99 g/mol. Its IUPAC name is [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate.

Molecular Properties

Compound Name[2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate
PubChem CID172723682
Molecular FormulaC51H50N4O2
Molecular Weight750.99 g/mol
Exact Mass750.39
IUPAC Name[2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate
SMILESCNC(=O)Oc1cc(N(C)C)ccc1C(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1
InChIInChI=1S/C51H50N4O2/c1-52-51(56)57-49-34-47(53(2)3)32-33-48(49)50(43-24-28-45(29-25-43)54(35-39-16-8-4-9-17-39)36-40-18-10-5-11-19-40)44-26-30-46(31-27-44)55(37-41-20-12-6-13-21-41)38-42-22-14-7-15-23-42/h4-34,50H,35-38H2,1-3H3,(H,52,56)
InChIKeyGVYHIPNCSRUEJY-UHFFFAOYSA-N
XLogP11.06
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.99
LogP ≤ 511.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[2-[bis[4-(dimethylamino)phenyl]methyl]-5-(diethylamino)phenyl] N-methylcarbamate
CID 54257011
2-[bis[4-(dimethylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid;ethane
CID 143579320
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290
N,N-dibenzyl-4-[1-[4-(dibenzylamino)phenyl]-2-methylbutyl]aniline
CID 54134308
5-(dimethylamino)-2-[(R)-(4-fluorophenyl)-phenylmethyl]phenol
CID 134952768
methyl N-[4-[benzyl(ethyl)amino]phenyl]carbamate
CID 112982866
[6-(dimethylamino)quinolin-4-yl] N-methylcarbamate
CID 139034930
2-[bis[4-(propylamino)phenyl]methyl]-5-(dimethylamino)benzoic acid
CID 70188123
N,N-dibenzylaniline
CID 139071697
ethyl (2R)-3-[4-(dibenzylamino)phenyl]-2-ethoxypropanoate
CID 59639980
[3-(dimethylamino)phenyl] N-benzyl-N-methylcarbamate
CID 13371954
[4-(dimethylamino)phenyl] N-methylcarbamate;iodomethane
CID 23618192

Frequently Asked Questions

What is the IUPAC name of [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate?
The IUPAC name of [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate (CID 172723682) is [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate.
What is the SMILES notation for [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate?
The canonical SMILES for [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate is CNC(=O)Oc1cc(N(C)C)ccc1C(c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1)c1ccc(N(Cc2ccccc2)Cc2ccccc2)cc1.
What is the InChIKey of [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate?
The InChIKey is GVYHIPNCSRUEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H50N4O2/c1-52-51(56)57-49-34-47(53(2)3)32-33-48(49)50(43-24-28-45(29-25-43)54(35-39-16-8-4-9-17-39)36-40-18-10-5-11-19-40)44-26-30-46(31-27-44)55(37-41-20-12-6-13-21-41)38-42-22-14-7-15-23-42/h4-34,50H,35-38H2,1-3H3,(H,52,56).
What are the key properties of [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate?
[2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate has a molecular weight of 750.99 g/mol, XLogP of 11.06, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[bis[4-(dibenzylamino)phenyl]methyl]-5-(dimethylamino)phenyl] N-methylcarbamate is sourced from PubChem (CID 172723682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).