N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

C21H28N4O2 — CID 70711883

IUPACN-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)CCCn2ccnc2C)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H28N4O2/c1-15-6-8-18(9-7-15)19-13-25(14-20(19)23-17(3)26)21(27)5-4-11-24-12-10-22-16(24)2/h6-10,12,19-20H,4-5,11,13-14H2,1-3H3,(H,23,26)/t19-,20+/m0/s1
InChIKeyDKNJXFYUSUOYGQ-VQTJNVASSA-N
MW368.48 g/mol
LogP2.41
Rot. Bonds6

About N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 70711883) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
PubChem CID70711883
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC NameN-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CN(C(=O)CCCn2ccnc2C)C[C@H]1c1ccc(C)cc1
InChIInChI=1S/C21H28N4O2/c1-15-6-8-18(9-7-15)19-13-25(14-20(19)23-17(3)26)21(27)5-4-11-24-12-10-22-16(24)2/h6-10,12,19-20H,4-5,11,13-14H2,1-3H3,(H,23,26)/t19-,20+/m0/s1
InChIKeyDKNJXFYUSUOYGQ-VQTJNVASSA-N
XLogP2.41
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide (CID 70711883) is N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CN(C(=O)CCCn2ccnc2C)C[C@H]1c1ccc(C)cc1.
What is the InChIKey of N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is DKNJXFYUSUOYGQ-VQTJNVASSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-15-6-8-18(9-7-15)19-13-25(14-20(19)23-17(3)26)21(27)5-4-11-24-12-10-22-16(24)2/h6-10,12,19-20H,4-5,11,13-14H2,1-3H3,(H,23,26)/t19-,20+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 368.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[4-(2-methylimidazol-1-yl)butanoyl]-4-(4-methylphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70711883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).