methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate

C36H56N4O4 — CID 160757381

IUPACmethyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate
SMILESCOC(=O)c1cc(N)c(N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1C.COC(=O)c1cc(N)c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1C
InChIInChI=1S/2C18H28N2O2/c2*1-11-6-13(10-18(3,4)9-11)20-16-7-12(2)14(8-15(16)19)17(21)22-5/h2*7-8,11,13,20H,6,9-10,19H2,1-5H3/t2*11-,13+/m10/s1
InChIKeyRXPMUVOXALBIKH-YTURIVCJSA-N
MW608.87 g/mol
LogP7.98
Rot. Bonds6

About methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate

methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate (PubChem CID 160757381) has the molecular formula C36H56N4O4 and a molecular weight of 608.87 g/mol. Its IUPAC name is methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate
PubChem CID160757381
Molecular FormulaC36H56N4O4
Molecular Weight608.87 g/mol
Exact Mass608.43
IUPAC Namemethyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate
SMILESCOC(=O)c1cc(N)c(N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1C.COC(=O)c1cc(N)c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1C
InChIInChI=1S/2C18H28N2O2/c2*1-11-6-13(10-18(3,4)9-11)20-16-7-12(2)14(8-15(16)19)17(21)22-5/h2*7-8,11,13,20H,6,9-10,19H2,1-5H3/t2*11-,13+/m10/s1
InChIKeyRXPMUVOXALBIKH-YTURIVCJSA-N
XLogP7.98
TPSA128.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.87
LogP ≤ 57.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 118311068
methyl 4-amino-3-[[(1R,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 130363778
methyl 2-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetate
CID 118318649
[5-amino-2-methyl-4-[(3,3,5-trimethylcyclohexyl)amino]phenyl] acetate
CID 175168816
methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate;methyl 3-[5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 161282388
methyl 3-[5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]propanoate
CID 118310607
methyl 2-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43321992
methyl 4-fluoro-5-nitro-2-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate
CID 118310394
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43672724
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenyl]acetic acid
CID 118310740
2-[3-amino-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]phenoxy]acetic acid
CID 118310326
4-bromo-2-N-[(1S,5S)-3,3,5-trimethylcyclohexyl]benzene-1,2-diamine
CID 130201997

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The IUPAC name of methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate (CID 160757381) is methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate.
What is the SMILES notation for methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The canonical SMILES for methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate is COC(=O)c1cc(N)c(N[C@@H]2C[C@H](C)CC(C)(C)C2)cc1C.COC(=O)c1cc(N)c(N[C@H]2C[C@@H](C)CC(C)(C)C2)cc1C.
What is the InChIKey of methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate?
The InChIKey is RXPMUVOXALBIKH-YTURIVCJSA-N. The full InChI is InChI=1S/2C18H28N2O2/c2*1-11-6-13(10-18(3,4)9-11)20-16-7-12(2)14(8-15(16)19)17(21)22-5/h2*7-8,11,13,20H,6,9-10,19H2,1-5H3/t2*11-,13+/m10/s1.
What are the key properties of methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate?
methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate has a molecular weight of 608.87 g/mol, XLogP of 7.98, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-methyl-4-[[(1S,5S)-3,3,5-trimethylcyclohexyl]amino]benzoate;methyl 5-amino-2-methyl-4-[[(1R,5R)-3,3,5-trimethylcyclohexyl]amino]benzoate is sourced from PubChem (CID 160757381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).