(3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

C17H19ClN4O — CID 154767479

IUPAC(3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCn1cnc([C@@H]2CN(Cc3c(Cl)oc4ccccc34)C[C@H]2N)c1
InChIInChI=1S/C17H19ClN4O/c1-21-9-15(20-10-21)13-7-22(8-14(13)19)6-12-11-4-2-3-5-16(11)23-17(12)18/h2-5,9-10,13-14H,6-8,19H2,1H3/t13-,14-/m1/s1
InChIKeyJLOIPVUGXLZHJZ-ZIAGYGMSSA-N
MW330.82 g/mol
LogP2.75
Rot. Bonds3

About (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine

(3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (PubChem CID 154767479) has the molecular formula C17H19ClN4O and a molecular weight of 330.82 g/mol. Its IUPAC name is (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
PubChem CID154767479
Molecular FormulaC17H19ClN4O
Molecular Weight330.82 g/mol
Exact Mass330.12
IUPAC Name(3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine
SMILESCn1cnc([C@@H]2CN(Cc3c(Cl)oc4ccccc34)C[C@H]2N)c1
InChIInChI=1S/C17H19ClN4O/c1-21-9-15(20-10-21)13-7-22(8-14(13)19)6-12-11-4-2-3-5-16(11)23-17(12)18/h2-5,9-10,13-14H,6-8,19H2,1H3/t13-,14-/m1/s1
InChIKeyJLOIPVUGXLZHJZ-ZIAGYGMSSA-N
XLogP2.75
TPSA60.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-amino-1-[(2-ethyl-1-benzofuran-3-yl)methyl]pyrrolidin-3-ol;dihydrochloride
CID 154906463
2-[(3S,4R)-3-amino-4-(1-methylimidazol-4-yl)pyrrolidin-1-yl]-N-(5-chloro-2-pyridinyl)acetamide
CID 154767474
(3S,4R)-4-(1-methylimidazol-4-yl)-1-quinazolin-4-ylpyrrolidin-3-amine
CID 167942235
3-[(2-chloro-1-benzofuran-3-yl)methyl]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-one
CID 126826888
1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(methoxymethyl)piperidine-4-carboxylic acid
CID 166267189
2-[1-[(2-chloro-1-benzofuran-3-yl)methyl]piperidin-4-yl]-N-cyclopropyl-2-hydroxyacetamide
CID 126800691
N-[[3-[(2-methylmorpholin-4-yl)methyl]-1-benzofuran-2-yl]methyl]ethanamine
CID 62438923
1-(2-chloro-1-benzofuran-3-yl)-N-methylmethanamine
CID 82704880
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-morpholin-4-ylethanamine
CID 82705234
1-[3-[(3,5-dimethylpiperidin-1-yl)methyl]-1-benzofuran-2-yl]-N-methylmethanamine
CID 62423940
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 82764642
(3S,4R)-4-(1-methylimidazol-4-yl)-1-[4-(trifluoromethyl)pyrimidin-2-yl]pyrrolidin-3-amine
CID 167790914

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The IUPAC name of (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine (CID 154767479) is (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine.
What is the SMILES notation for (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The canonical SMILES for (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is Cn1cnc([C@@H]2CN(Cc3c(Cl)oc4ccccc34)C[C@H]2N)c1.
What is the InChIKey of (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
The InChIKey is JLOIPVUGXLZHJZ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C17H19ClN4O/c1-21-9-15(20-10-21)13-7-22(8-14(13)19)6-12-11-4-2-3-5-16(11)23-17(12)18/h2-5,9-10,13-14H,6-8,19H2,1H3/t13-,14-/m1/s1.
What are the key properties of (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine?
(3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine has a molecular weight of 330.82 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(2-chloro-1-benzofuran-3-yl)methyl]-4-(1-methylimidazol-4-yl)pyrrolidin-3-amine is sourced from PubChem (CID 154767479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).