methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate

C44H82N4O6 — CID 175930960

IUPACmethyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)C(=O)OCc1ccccc1.CCCCCCCCCC(CC(=O)OC)NCCCN(C)C
InChIInChI=1S/C26H44N2O4.C18H38N2O2/c1-5-6-7-8-9-10-14-18-24(21-25(29)31-4)28(20-15-19-27(2)3)26(30)32-22-23-16-12-11-13-17-23;1-5-6-7-8-9-10-11-13-17(16-18(21)22-4)19-14-12-15-20(2)3/h11-13,16-17,24H,5-10,14-15,18-22H2,1-4H3;17,19H,5-16H2,1-4H3
InChIKeyBLAIZQYWTPMVEE-UHFFFAOYSA-N
MW763.16 g/mol
LogP9.25
Rot. Bonds32

About methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate

methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate (PubChem CID 175930960) has the molecular formula C44H82N4O6 and a molecular weight of 763.16 g/mol. Its IUPAC name is methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate.

Molecular Properties

Compound Namemethyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate
PubChem CID175930960
Molecular FormulaC44H82N4O6
Molecular Weight763.16 g/mol
Exact Mass762.62
IUPAC Namemethyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate
SMILESCCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)C(=O)OCc1ccccc1.CCCCCCCCCC(CC(=O)OC)NCCCN(C)C
InChIInChI=1S/C26H44N2O4.C18H38N2O2/c1-5-6-7-8-9-10-14-18-24(21-25(29)31-4)28(20-15-19-27(2)3)26(30)32-22-23-16-12-11-13-17-23;1-5-6-7-8-9-10-11-13-17(16-18(21)22-4)19-14-12-15-20(2)3/h11-13,16-17,24H,5-10,14-15,18-22H2,1-4H3;17,19H,5-16H2,1-4H3
InChIKeyBLAIZQYWTPMVEE-UHFFFAOYSA-N
XLogP9.25
TPSA100.65 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds32
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.16
LogP ≤ 59.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate with MolForge

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Related Compounds

3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecyl 2-fluoro-2-hexyldecanoate
CID 169107811
methyl 3-[3-(dimethylamino)propyl-undecylsulfanylamino]dodecanoate
CID 170086666
benzyl 4-hydroxy-3-methoxynonanoate
CID 129308075
benzyl N-[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]-N-pentylcarbamate
CID 54265370
benzyl 2-hydroxydecanoate
CID 139390218
benzyl N-(1-hydroxyoctan-3-yl)carbamate
CID 121391580
3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoic acid;methyl 3-[3-(dimethylamino)propyl-(2-hexyldecylsulfonyl)amino]dodecanoate
CID 175930984
2-hexyldecyl 8-[3-(dimethylamino)propylamino]octadecanoate
CID 169107599
benzyl 2-decyldodecanoate
CID 129279401
methyl (3R)-3-(2-phenylethyl)decanoate
CID 102157695
benzyl N-methyl-N-(2-propylheptyl)carbamate
CID 139325208
2-butyloctyl 10-[3-(dimethylamino)propylamino]nonadecanoate
CID 171658653

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate?
The IUPAC name of methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate (CID 175930960) is methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate.
What is the SMILES notation for methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate?
The canonical SMILES for methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate is CCCCCCCCCC(CC(=O)OC)N(CCCN(C)C)C(=O)OCc1ccccc1.CCCCCCCCCC(CC(=O)OC)NCCCN(C)C.
What is the InChIKey of methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate?
The InChIKey is BLAIZQYWTPMVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H44N2O4.C18H38N2O2/c1-5-6-7-8-9-10-14-18-24(21-25(29)31-4)28(20-15-19-27(2)3)26(30)32-22-23-16-12-11-13-17-23;1-5-6-7-8-9-10-11-13-17(16-18(21)22-4)19-14-12-15-20(2)3/h11-13,16-17,24H,5-10,14-15,18-22H2,1-4H3;17,19H,5-16H2,1-4H3.
What are the key properties of methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate?
methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate has a molecular weight of 763.16 g/mol, XLogP of 9.25, 32 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(dimethylamino)propylamino]dodecanoate;methyl 3-[3-(dimethylamino)propyl-phenylmethoxycarbonylamino]dodecanoate is sourced from PubChem (CID 175930960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).