tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid

C25H25Cl3N2O3 — CID 69351631

IUPACtert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cccc(Oc2cc(Cl)ccc2NCc2ccc(Cl)c(Cl)c2)c1)C(=O)O
InChIInChI=1S/C25H25Cl3N2O3/c1-25(2,3)30(24(31)32)15-17-5-4-6-19(11-17)33-23-13-18(26)8-10-22(23)29-14-16-7-9-20(27)21(28)12-16/h4-13,29H,14-15H2,1-3H3,(H,31,32)
InChIKeyHQIUHPYNBHSTLF-UHFFFAOYSA-N
MW507.85 g/mol
LogP8.33
Rot. Bonds7

About tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid

tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid (PubChem CID 69351631) has the molecular formula C25H25Cl3N2O3 and a molecular weight of 507.85 g/mol. Its IUPAC name is tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid
PubChem CID69351631
Molecular FormulaC25H25Cl3N2O3
Molecular Weight507.85 g/mol
Exact Mass506.09
IUPAC Nametert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cccc(Oc2cc(Cl)ccc2NCc2ccc(Cl)c(Cl)c2)c1)C(=O)O
InChIInChI=1S/C25H25Cl3N2O3/c1-25(2,3)30(24(31)32)15-17-5-4-6-19(11-17)33-23-13-18(26)8-10-22(23)29-14-16-7-9-20(27)21(28)12-16/h4-13,29H,14-15H2,1-3H3,(H,31,32)
InChIKeyHQIUHPYNBHSTLF-UHFFFAOYSA-N
XLogP8.33
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.85
LogP ≤ 58.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-benzyl-N-tert-butyl-2-(2,4-dichlorophenoxy)acetamide
CID 3303263
N-[(3,4-dichlorophenyl)methyl]-2,4-dimethoxyaniline
CID 28537972
4-chloro-N-[(3,4-dichlorophenyl)methyl]-2-methylaniline
CID 28545153
N-[[3-(2,4-dichlorophenoxy)phenyl]methyl]cyclopropanamine
CID 63941329
4-[[3-[(4-chlorophenyl)methoxy]phenyl]methylamino]-3-methylbenzoic acid
CID 17059288
3-[(3,4-dichlorophenyl)methylamino]thiophene-2-carboxylic acid
CID 54757812
3-chloro-4-[(3-chlorophenyl)methylamino]benzoic acid
CID 63087800
4-chloro-1-N-[(3,4-dichlorophenyl)methyl]benzene-1,2-diamine
CID 14953004
4-[(3,4-dichlorophenyl)methylamino]-3-methoxybenzonitrile
CID 104848048
N-[[3-chloro-4-(3-chlorophenoxy)phenyl]methyl]ethanamine
CID 81154643
5-chloro-2-[(4-phenoxyphenyl)methylamino]benzamide
CID 141087482
N-(5-chloro-2-phenoxyphenyl)-2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]acetamide
CID 21380449

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid (CID 69351631) is tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1cccc(Oc2cc(Cl)ccc2NCc2ccc(Cl)c(Cl)c2)c1)C(=O)O.
What is the InChIKey of tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid?
The InChIKey is HQIUHPYNBHSTLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl3N2O3/c1-25(2,3)30(24(31)32)15-17-5-4-6-19(11-17)33-23-13-18(26)8-10-22(23)29-14-16-7-9-20(27)21(28)12-16/h4-13,29H,14-15H2,1-3H3,(H,31,32).
What are the key properties of tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid?
tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid has a molecular weight of 507.85 g/mol, XLogP of 8.33, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[3-[5-chloro-2-[(3,4-dichlorophenyl)methylamino]phenoxy]phenyl]methyl]carbamic acid is sourced from PubChem (CID 69351631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).