(3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate

C40H60N6O4 — CID 162059553

IUPAC(3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate
SMILESCN(C)[C@H]1CCN(CCOc2ccc(CCN)cc2)C1.CN(C)[C@H]1CCN(CCOc2ccc(CCNC(=O)OCc3ccccc3)cc2)C1
InChIInChI=1S/C24H33N3O3.C16H27N3O/c1-26(2)22-13-15-27(18-22)16-17-29-23-10-8-20(9-11-23)12-14-25-24(28)30-19-21-6-4-3-5-7-21;1-18(2)15-8-10-19(13-15)11-12-20-16-5-3-14(4-6-16)7-9-17/h3-11,22H,12-19H2,1-2H3,(H,25,28);3-6,15H,7-13,17H2,1-2H3/t22-;15-/m00/s1
InChIKeyYZQLENNROYXSLE-ABBMBFKASA-N
MW688.96 g/mol
LogP4.37
Rot. Bonds17

About (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate

(3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate (PubChem CID 162059553) has the molecular formula C40H60N6O4 and a molecular weight of 688.96 g/mol. Its IUPAC name is (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate.

Molecular Properties

Compound Name(3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate
PubChem CID162059553
Molecular FormulaC40H60N6O4
Molecular Weight688.96 g/mol
Exact Mass688.47
IUPAC Name(3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate
SMILESCN(C)[C@H]1CCN(CCOc2ccc(CCN)cc2)C1.CN(C)[C@H]1CCN(CCOc2ccc(CCNC(=O)OCc3ccccc3)cc2)C1
InChIInChI=1S/C24H33N3O3.C16H27N3O/c1-26(2)22-13-15-27(18-22)16-17-29-23-10-8-20(9-11-23)12-14-25-24(28)30-19-21-6-4-3-5-7-21;1-18(2)15-8-10-19(13-15)11-12-20-16-5-3-14(4-6-16)7-9-17/h3-11,22H,12-19H2,1-2H3,(H,25,28);3-6,15H,7-13,17H2,1-2H3/t22-;15-/m00/s1
InChIKeyYZQLENNROYXSLE-ABBMBFKASA-N
XLogP4.37
TPSA95.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.96
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate 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

1-[2-[4-(aminomethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166233
1-[2-(4-aminophenoxy)ethyl]-N,N-dimethylpyrrolidin-3-amine
CID 63166050
benzyl N-[2-(4-methoxyphenyl)ethyl]carbamate;chloromethylbenzene;2-(4-methoxyphenyl)ethanamine
CID 158225317
1-[2-[4-(2-aminoethyl)phenoxy]ethyl]pyrrolidin-3-ol
CID 62941147
2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethyl N-benzyl-N-(2-phenylethyl)carbamate
CID 175009433
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
N-[2-(4-methoxyphenyl)ethyl]-1-(2-phenoxyethyl)piperidine-4-carboxamide
CID 11036347
tert-butyl (3S)-3-[4-[2-(phenylmethoxycarbonylamino)ethyl]phenoxy]pyrrolidine-1-carboxylate
CID 70116681
benzyl N-[1-(2-aminoethyl)pyrrolidin-3-yl]carbamate
CID 66566535
benzyl N-[2-(4-ethylphenyl)ethyl]carbamate
CID 90974027
benzyl N-[2-(4-hydroxyphenyl)ethyl]carbamate
CID 14103856
benzyl N-[5-(3-hydroxypyrrolidin-1-yl)pentyl]carbamate
CID 151856393

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate?
The IUPAC name of (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate (CID 162059553) is (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate.
What is the SMILES notation for (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate?
The canonical SMILES for (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate is CN(C)[C@H]1CCN(CCOc2ccc(CCN)cc2)C1.CN(C)[C@H]1CCN(CCOc2ccc(CCNC(=O)OCc3ccccc3)cc2)C1.
What is the InChIKey of (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate?
The InChIKey is YZQLENNROYXSLE-ABBMBFKASA-N. The full InChI is InChI=1S/C24H33N3O3.C16H27N3O/c1-26(2)22-13-15-27(18-22)16-17-29-23-10-8-20(9-11-23)12-14-25-24(28)30-19-21-6-4-3-5-7-21;1-18(2)15-8-10-19(13-15)11-12-20-16-5-3-14(4-6-16)7-9-17/h3-11,22H,12-19H2,1-2H3,(H,25,28);3-6,15H,7-13,17H2,1-2H3/t22-;15-/m00/s1.
What are the key properties of (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate?
(3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate has a molecular weight of 688.96 g/mol, XLogP of 4.37, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-(2-aminoethyl)phenoxy]ethyl]-N,N-dimethylpyrrolidin-3-amine;benzyl N-[2-[4-[2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]ethyl]carbamate is sourced from PubChem (CID 162059553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).