ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate

C22H30N2O2 — CID 135142398

IUPACethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
SMILESCCNc1ccc(C(CC(=O)OCC)c2ccc(C)c(C)c2)c(C)c1N
InChIInChI=1S/C22H30N2O2/c1-6-24-20-11-10-18(16(5)22(20)23)19(13-21(25)26-7-2)17-9-8-14(3)15(4)12-17/h8-12,19,24H,6-7,13,23H2,1-5H3
InChIKeySBBNFRKYDDYHFP-UHFFFAOYSA-N
MW354.49 g/mol
LogP4.71
Rot. Bonds7

About ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate

ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate (PubChem CID 135142398) has the molecular formula C22H30N2O2 and a molecular weight of 354.49 g/mol. Its IUPAC name is ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
PubChem CID135142398
Molecular FormulaC22H30N2O2
Molecular Weight354.49 g/mol
Exact Mass354.23
IUPAC Nameethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
SMILESCCNc1ccc(C(CC(=O)OCC)c2ccc(C)c(C)c2)c(C)c1N
InChIInChI=1S/C22H30N2O2/c1-6-24-20-11-10-18(16(5)22(20)23)19(13-21(25)26-7-2)17-9-8-14(3)15(4)12-17/h8-12,19,24H,6-7,13,23H2,1-5H3
InChIKeySBBNFRKYDDYHFP-UHFFFAOYSA-N
XLogP4.71
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.49
LogP ≤ 54.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US9969726, Example 155B
CID 118577400
US10597367, Example 154
CID 155295537
cis-(1R,2S)-2-[4-[bis(2-methylpropyl)amino]-3-[[2-(4-methylphenyl)acetyl]amino]phenyl]cyclopropane-1-carboxylic acid
CID 118676159
Ethyl 3-[4-[[3-(trifluoromethyl)phenyl]methylamino]phenyl]propanoate
CID 57166420
Ethyl 2-[3-(benzylamino)-4-fluorophenyl]cyclopropane-1-carboxylate
CID 58288240
3-Methylbutyl 2-[3-amino-5-[4-(difluoromethyl)anilino]-5,6,7,8-tetrahydronaphthalen-2-yl]acetate
CID 58409218
ethyl 2-[6-amino-1-(4-fluoroanilino)-2,3-dihydro-1H-inden-5-yl]acetate
CID 58409251
ethyl 3-[2-fluoro-4-[methyl-[[8-methyl-1-(2-methylpropyl)-3,4-dihydro-2H-quinolin-7-yl]methyl]amino]phenyl]propanoate
CID 59368533
Ethyl 3-(2-fluoro-4-{[(1-methyl-1,2,3,4-tetrahydroquinolin-7-yl)methyl]amino}phenyl)propanoate
CID 59368605
ethyl 3-[2-fluoro-4-[(1-propyl-3,4-dihydro-2H-quinolin-7-yl)methylamino]phenyl]propanoate
CID 59368832
Ethyl 3-[2-fluoro-4-[methyl(1,2,3,4-tetrahydroquinolin-7-ylmethyl)amino]phenyl]propanoate
CID 59368884
3-[2-fluoro-4-[[1-(3-methoxypropyl)-8-methyl-3,4-dihydro-2H-quinolin-7-yl]methylamino]phenyl]propanoic acid
CID 59368890

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate?
The IUPAC name of ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate (CID 135142398) is ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate.
What is the SMILES notation for ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate?
The canonical SMILES for ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate is CCNc1ccc(C(CC(=O)OCC)c2ccc(C)c(C)c2)c(C)c1N.
What is the InChIKey of ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate?
The InChIKey is SBBNFRKYDDYHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O2/c1-6-24-20-11-10-18(16(5)22(20)23)19(13-21(25)26-7-2)17-9-8-14(3)15(4)12-17/h8-12,19,24H,6-7,13,23H2,1-5H3.
What are the key properties of ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate?
ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate has a molecular weight of 354.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-amino-4-(ethylamino)-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate is sourced from PubChem (CID 135142398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).