2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile

C23H28N6O2 — CID 123240810

IUPAC2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile
SMILES[H]/N=C(\C/C=N/C(C)(C)C#N)c1cc(OC(C)C2CNC(=O)C2)c2c(c1)ncn2C1CC1
InChIInChI=1S/C23H28N6O2/c1-14(16-10-21(30)26-11-16)31-20-9-15(18(25)6-7-28-23(2,3)12-24)8-19-22(20)29(13-27-19)17-4-5-17/h7-9,13-14,16-17,25H,4-6,10-11H2,1-3H3,(H,26,30)/b25-18+,28-7+
InChIKeyDXKBWSBGVPVPHH-ACCZKYOSSA-N
MW420.52 g/mol
LogP3.41
Rot. Bonds8

About 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile

2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile (PubChem CID 123240810) has the molecular formula C23H28N6O2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile
PubChem CID123240810
Molecular FormulaC23H28N6O2
Molecular Weight420.52 g/mol
Exact Mass420.23
IUPAC Name2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile
SMILES[H]/N=C(\C/C=N/C(C)(C)C#N)c1cc(OC(C)C2CNC(=O)C2)c2c(c1)ncn2C1CC1
InChIInChI=1S/C23H28N6O2/c1-14(16-10-21(30)26-11-16)31-20-9-15(18(25)6-7-28-23(2,3)12-24)8-19-22(20)29(13-27-19)17-4-5-17/h7-9,13-14,16-17,25H,4-6,10-11H2,1-3H3,(H,26,30)/b25-18+,28-7+
InChIKeyDXKBWSBGVPVPHH-ACCZKYOSSA-N
XLogP3.41
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(Z)-2-[1-cyclopropyl-7-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]benzimidazol-5-yl]-3-iminoprop-1-enyl]azanium
CID 144786696
4-[1-[3-cyclopropyl-6-[2-(2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123673608
4-[1-[3-cyclopropyl-6-[1-imino-3-[1-(oxetan-3-yl)piperidin-4-yl]iminopropan-2-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123245617
4-[1-[[5-[3-(oxetan-3-ylimino)propanimidoyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
CID 123216114
[(E)-2-[3-cyclopropyl-4-[(1R)-1-[(3R)-5-oxopyrrolidin-3-yl]ethoxy]imidazo[4,5-c]pyridin-6-yl]-3-iminoprop-1-enyl]-(oxetan-3-yl)azanium
CID 144786629
4-[1-[3-cyclopropyl-6-[6-[4-(oxetan-3-yl)piperazin-1-yl]pyridazin-3-yl]benzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123981528
4-[1-[6-(1,3-benzothiazol-6-yl)-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123702258
4-[1-[6-[4-(4-acetylpiperazin-1-yl)-3-methoxyphenyl]-3-cyclopropylimidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123899629
4-[1-[6-(1-tert-butylpyrazol-4-yl)-3-methylbenzimidazol-4-yl]oxyethyl]pyrrolidin-2-one
CID 123282918
4-[1-[3-cyclopropyl-6-[4-[4-(2,2-difluoroethyl)piperazin-1-yl]phenyl]imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one
CID 123712243
(4R)-4-[(1R)-1-[3-cyclopropyl-6-(3-methoxy-4-piperazin-1-ylphenyl)imidazo[4,5-c]pyridin-4-yl]oxyethyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 162323720
4-[1-(6-but-2-en-2-yl-3-cyclopropylpyrazolo[1,5-a]pyridin-4-yl)oxyethyl]pyrrolidin-2-one
CID 123477168

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile?
The IUPAC name of 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile (CID 123240810) is 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile.
What is the SMILES notation for 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile?
The canonical SMILES for 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile is [H]/N=C(\C/C=N/C(C)(C)C#N)c1cc(OC(C)C2CNC(=O)C2)c2c(c1)ncn2C1CC1.
What is the InChIKey of 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile?
The InChIKey is DXKBWSBGVPVPHH-ACCZKYOSSA-N. The full InChI is InChI=1S/C23H28N6O2/c1-14(16-10-21(30)26-11-16)31-20-9-15(18(25)6-7-28-23(2,3)12-24)8-19-22(20)29(13-27-19)17-4-5-17/h7-9,13-14,16-17,25H,4-6,10-11H2,1-3H3,(H,26,30)/b25-18+,28-7+.
What are the key properties of 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile?
2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile has a molecular weight of 420.52 g/mol, XLogP of 3.41, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-cyclopropyl-7-[1-(5-oxopyrrolidin-3-yl)ethoxy]benzimidazol-5-yl]-3-iminopropylidene]amino]-2-methylpropanenitrile is sourced from PubChem (CID 123240810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).