N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide

C20H30N4O3 — CID 67782126

IUPACN-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide
SMILESCC(C)CC(N1CC[C@H](O)C1)N(C)C(=O)Cc1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C20H30N4O3/c1-13(2)9-18(24-8-7-15(25)12-24)23(4)19(26)11-14-5-6-17-16(10-14)21-20(27)22(17)3/h5-6,10,13,15,18,25H,7-9,11-12H2,1-4H3,(H,21,27)/t15-,18?/m0/s1
InChIKeyCBEZDMNHQUIVQX-BUSXIPJBSA-N
MW374.49 g/mol
LogP1.31
Rot. Bonds6

About N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide

N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide (PubChem CID 67782126) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide
PubChem CID67782126
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC NameN-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide
SMILESCC(C)CC(N1CC[C@H](O)C1)N(C)C(=O)Cc1ccc2c(c1)[nH]c(=O)n2C
InChIInChI=1S/C20H30N4O3/c1-13(2)9-18(24-8-7-15(25)12-24)23(4)19(26)11-14-5-6-17-16(10-14)21-20(27)22(17)3/h5-6,10,13,15,18,25H,7-9,11-12H2,1-4H3,(H,21,27)/t15-,18?/m0/s1
InChIKeyCBEZDMNHQUIVQX-BUSXIPJBSA-N
XLogP1.31
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide?
The IUPAC name of N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide (CID 67782126) is N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide.
What is the SMILES notation for N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide?
The canonical SMILES for N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide is CC(C)CC(N1CC[C@H](O)C1)N(C)C(=O)Cc1ccc2c(c1)[nH]c(=O)n2C.
What is the InChIKey of N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide?
The InChIKey is CBEZDMNHQUIVQX-BUSXIPJBSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-13(2)9-18(24-8-7-15(25)12-24)23(4)19(26)11-14-5-6-17-16(10-14)21-20(27)22(17)3/h5-6,10,13,15,18,25H,7-9,11-12H2,1-4H3,(H,21,27)/t15-,18?/m0/s1.
What are the key properties of N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide?
N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide has a molecular weight of 374.49 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide is sourced from PubChem (CID 67782126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).