(3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine

C28H39N3 — CID 91018036

IUPAC(3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine
SMILESCc1cc(N2CCCC2)ccc1C1CC(CN(C)[C@H]2CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C28H39N3/c1-22-16-26(31-13-6-7-14-31)10-11-28(22)25-17-24(18-25)19-29(2)27-12-15-30(21-27)20-23-8-4-3-5-9-23/h3-5,8-11,16,24-25,27H,6-7,12-15,17-21H2,1-2H3/t24?,25?,27-/m0/s1
InChIKeyIWOHBLAWBGHFIJ-ONJSCSTBSA-N
MW417.64 g/mol
LogP5.30
Rot. Bonds7

About (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine

(3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine (PubChem CID 91018036) has the molecular formula C28H39N3 and a molecular weight of 417.64 g/mol. Its IUPAC name is (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine
PubChem CID91018036
Molecular FormulaC28H39N3
Molecular Weight417.64 g/mol
Exact Mass417.31
IUPAC Name(3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine
SMILESCc1cc(N2CCCC2)ccc1C1CC(CN(C)[C@H]2CCN(Cc3ccccc3)C2)C1
InChIInChI=1S/C28H39N3/c1-22-16-26(31-13-6-7-14-31)10-11-28(22)25-17-24(18-25)19-29(2)27-12-15-30(21-27)20-23-8-4-3-5-9-23/h3-5,8-11,16,24-25,27H,6-7,12-15,17-21H2,1-2H3/t24?,25?,27-/m0/s1
InChIKeyIWOHBLAWBGHFIJ-ONJSCSTBSA-N
XLogP5.30
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.64
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-N-methyl-N-(piperidin-3-ylmethyl)pyrrolidin-3-amine
CID 104870055
2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethanol
CID 66565025
(3R)-1-benzyl-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335856
N-(1-benzylpiperidin-3-yl)-N,6-dimethylpyridin-2-amine
CID 133483749
(3S,4S)-1-benzyl-4-[(dimethylamino)methyl]piperidin-3-ol
CID 129427984
N,1-dibenzyl-N-propan-2-ylpyrrolidin-3-amine
CID 163258237
1-benzyl-3-(2,4-dichlorophenyl)pyrrolidine
CID 173052074
N-[[4-(4-benzylpiperazin-1-yl)-2-methylphenyl]methyl]cyclopropanamine
CID 113228612
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
1-benzyl-3-(pyrrolidin-1-ylmethyl)pyrrolidine
CID 71930473
1-benzyl-3-ethylpyrrolidine
CID 12648208
1-benzyl-N,N,3-trimethylpiperidin-4-amine
CID 71634856

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine?
The IUPAC name of (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine (CID 91018036) is (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine is Cc1cc(N2CCCC2)ccc1C1CC(CN(C)[C@H]2CCN(Cc3ccccc3)C2)C1.
What is the InChIKey of (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine?
The InChIKey is IWOHBLAWBGHFIJ-ONJSCSTBSA-N. The full InChI is InChI=1S/C28H39N3/c1-22-16-26(31-13-6-7-14-31)10-11-28(22)25-17-24(18-25)19-29(2)27-12-15-30(21-27)20-23-8-4-3-5-9-23/h3-5,8-11,16,24-25,27H,6-7,12-15,17-21H2,1-2H3/t24?,25?,27-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine?
(3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine has a molecular weight of 417.64 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-methyl-N-[[3-(2-methyl-4-pyrrolidin-1-ylphenyl)cyclobutyl]methyl]pyrrolidin-3-amine is sourced from PubChem (CID 91018036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).