1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one

C22H26N4O — CID 120745551

IUPAC1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)nc12
InChIInChI=1S/C22H26N4O/c1-15-6-5-9-19-22(15)25-20(24-19)10-11-21(27)26-13-17(12-23)18(14-26)16-7-3-2-4-8-16/h2-9,17-18H,10-14,23H2,1H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyHRAPHKDMJLOPLT-MSOLQXFVSA-N
MW362.48 g/mol
LogP3.00
Rot. Bonds5

About 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one

1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one (PubChem CID 120745551) has the molecular formula C22H26N4O and a molecular weight of 362.48 g/mol. Its IUPAC name is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
PubChem CID120745551
Molecular FormulaC22H26N4O
Molecular Weight362.48 g/mol
Exact Mass362.21
IUPAC Name1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
SMILESCc1cccc2[nH]c(CCC(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)nc12
InChIInChI=1S/C22H26N4O/c1-15-6-5-9-19-22(15)25-20(24-19)10-11-21(27)26-13-17(12-23)18(14-26)16-7-3-2-4-8-16/h2-9,17-18H,10-14,23H2,1H3,(H,24,25)/t17-,18+/m1/s1
InChIKeyHRAPHKDMJLOPLT-MSOLQXFVSA-N
XLogP3.00
TPSA75.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119485259
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one
CID 119632771
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 120742335
3-(4-methyl-1H-benzimidazol-2-yl)-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 126814222
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(2,3-dimethylphenoxy)propan-1-one
CID 120744734
8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione
CID 120749538
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-6-(4-methoxyphenyl)hexan-1-one
CID 120745721
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-methylsulfanylpropan-1-one
CID 120744866
8-[3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-3-oxopropyl]-3-methyl-7H-purine-2,6-dione;hydrochloride
CID 120749537
1-[3-(4-methyl-1H-benzimidazol-2-yl)propanoyl]pyrrolidine-2-carboxylic acid
CID 119356105
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propan-1-one;hydrochloride
CID 120744149
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(1,3-benzothiazol-2-yl)propan-1-one
CID 120744912

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one (CID 120745551) is 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one is Cc1cccc2[nH]c(CCC(=O)N3C[C@@H](CN)[C@H](c4ccccc4)C3)nc12.
What is the InChIKey of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
The InChIKey is HRAPHKDMJLOPLT-MSOLQXFVSA-N. The full InChI is InChI=1S/C22H26N4O/c1-15-6-5-9-19-22(15)25-20(24-19)10-11-21(27)26-13-17(12-23)18(14-26)16-7-3-2-4-8-16/h2-9,17-18H,10-14,23H2,1H3,(H,24,25)/t17-,18+/m1/s1.
What are the key properties of 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one?
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one has a molecular weight of 362.48 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3-(4-methyl-1H-benzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 120745551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).