(3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine

C28H29ClN4 — CID 171548911

IUPAC(3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine
SMILESCc1[nH]c(-c2ccc(N(C)[C@H]3CCN(Cc4ccccc4)C3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN4/c1-20-27(22-8-12-24(29)13-9-22)31-28(30-20)23-10-14-25(15-11-23)32(2)26-16-17-33(19-26)18-21-6-4-3-5-7-21/h3-15,26H,16-19H2,1-2H3,(H,30,31)/t26-/m0/s1
InChIKeyVVFJWOHRAXBMTF-SANMLTNESA-N
MW457.02 g/mol
LogP6.42
Rot. Bonds6

About (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine

(3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine (PubChem CID 171548911) has the molecular formula C28H29ClN4 and a molecular weight of 457.02 g/mol. Its IUPAC name is (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine
PubChem CID171548911
Molecular FormulaC28H29ClN4
Molecular Weight457.02 g/mol
Exact Mass456.21
IUPAC Name(3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine
SMILESCc1[nH]c(-c2ccc(N(C)[C@H]3CCN(Cc4ccccc4)C3)cc2)nc1-c1ccc(Cl)cc1
InChIInChI=1S/C28H29ClN4/c1-20-27(22-8-12-24(29)13-9-22)31-28(30-20)23-10-14-25(15-11-23)32(2)26-16-17-33(19-26)18-21-6-4-3-5-7-21/h3-15,26H,16-19H2,1-2H3,(H,30,31)/t26-/m0/s1
InChIKeyVVFJWOHRAXBMTF-SANMLTNESA-N
XLogP6.42
TPSA35.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.02
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-4-[[5-methyl-2-(4-methylphenyl)-1H-imidazol-4-yl]methyl]piperazine
CID 19106707
1-benzyl-N,N-dimethylazetidin-3-amine
CID 53414031
N-benzyl-1-[(4-chlorophenyl)methyl]-N-methylpiperidin-4-amine
CID 806863
N-(1-benzylpiperidin-3-yl)-N,6-dimethylpyridin-2-amine
CID 133483749
N-(azetidin-3-yl)-1-benzyl-N-methylpiperidin-3-amine
CID 66187288
N-[(3R)-1-benzylpyrrolidin-3-yl]-5,6-bis(4-chlorophenyl)pyrazin-2-amine
CID 71199842
2-(3,5-dichlorophenyl)-5-methyl-4-phenyl-1H-imidazole
CID 23103031
N-benzyl-3-methyl-1-[[5-methyl-2-[4-(trifluoromethyl)phenyl]-1H-imidazol-4-yl]methyl]piperidin-4-amine
CID 11408101
2-[[(3R)-1-benzylpyrrolidin-3-yl]-methylamino]ethanol
CID 66565025
(3R)-1-benzyl-N-methyl-N-(pyrimidin-2-ylmethyl)pyrrolidin-3-amine
CID 129335856
(3S)-1-[[2-(4-chlorophenyl)-7-methoxyquinolin-3-yl]methyl]-N,N-dimethylpyrrolidin-3-amine
CID 95862955
1-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methyl]-N,N-dimethylpiperidin-4-amine
CID 112840561

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine?
The IUPAC name of (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine (CID 171548911) is (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine?
The canonical SMILES for (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine is Cc1[nH]c(-c2ccc(N(C)[C@H]3CCN(Cc4ccccc4)C3)cc2)nc1-c1ccc(Cl)cc1.
What is the InChIKey of (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine?
The InChIKey is VVFJWOHRAXBMTF-SANMLTNESA-N. The full InChI is InChI=1S/C28H29ClN4/c1-20-27(22-8-12-24(29)13-9-22)31-28(30-20)23-10-14-25(15-11-23)32(2)26-16-17-33(19-26)18-21-6-4-3-5-7-21/h3-15,26H,16-19H2,1-2H3,(H,30,31)/t26-/m0/s1.
What are the key properties of (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine?
(3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine has a molecular weight of 457.02 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzyl-N-[4-[4-(4-chlorophenyl)-5-methyl-1H-imidazol-2-yl]phenyl]-N-methylpyrrolidin-3-amine is sourced from PubChem (CID 171548911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).