methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate

C39H40N2O2 — CID 134946688

IUPACmethyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H40N2O2/c1-43-39(42)38(41(30-35-18-10-4-11-19-35)31-36-20-12-5-13-21-36)26-32-22-24-37(25-23-32)29-40(27-33-14-6-2-7-15-33)28-34-16-8-3-9-17-34/h2-25,38H,26-31H2,1H3
InChIKeyFFNOQJHYXGBYJU-UHFFFAOYSA-N
MW568.76 g/mol
LogP7.68
Rot. Bonds14

About methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate

methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate (PubChem CID 134946688) has the molecular formula C39H40N2O2 and a molecular weight of 568.76 g/mol. Its IUPAC name is methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
PubChem CID134946688
Molecular FormulaC39H40N2O2
Molecular Weight568.76 g/mol
Exact Mass568.31
IUPAC Namemethyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C39H40N2O2/c1-43-39(42)38(41(30-35-18-10-4-11-19-35)31-36-20-12-5-13-21-36)26-32-22-24-37(25-23-32)29-40(27-33-14-6-2-7-15-33)28-34-16-8-3-9-17-34/h2-25,38H,26-31H2,1H3
InChIKeyFFNOQJHYXGBYJU-UHFFFAOYSA-N
XLogP7.68
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592
methyl (2S)-2-(dibenzylamino)-3-(3,5-dibromo-4-methoxyphenyl)propanoate
CID 154641512
benzyl (2R)-2-(dibenzylamino)-3-phenylpropanoate
CID 36689310
methyl (2S)-2-(dibenzylamino)-3-phenylmethoxypropanoate
CID 15549566
(3S)-3-(dibenzylamino)-4-phenylbutan-2-one
CID 10925962
prop-2-enyl 2-(dibenzylamino)-3-phenylpropanoate
CID 86226011
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
ethyl (2S)-2,3-bis(dibenzylamino)propanoate
CID 146168369
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl (2R)-2-chloro-3-(dibenzylamino)propanoate
CID 11709488
methyl (2R)-2-[benzyl(methyl)amino]-3-hydroxypropanoate
CID 121010319

Frequently Asked Questions

What is the IUPAC name of methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate?
The IUPAC name of methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate (CID 134946688) is methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate.
What is the SMILES notation for methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate?
The canonical SMILES for methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate is COC(=O)C(Cc1ccc(CN(Cc2ccccc2)Cc2ccccc2)cc1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate?
The InChIKey is FFNOQJHYXGBYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40N2O2/c1-43-39(42)38(41(30-35-18-10-4-11-19-35)31-36-20-12-5-13-21-36)26-32-22-24-37(25-23-32)29-40(27-33-14-6-2-7-15-33)28-34-16-8-3-9-17-34/h2-25,38H,26-31H2,1H3.
What are the key properties of methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate?
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate has a molecular weight of 568.76 g/mol, XLogP of 7.68, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate is sourced from PubChem (CID 134946688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).