N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide

C21H22N4O2 — CID 97489803

IUPACN-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
SMILESCn1c(CCCNC(=O)C[C@@H]2NC(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H22N4O2/c1-25-18-10-5-4-9-16(18)23-19(25)11-6-12-22-20(26)13-17-14-7-2-3-8-15(14)21(27)24-17/h2-5,7-10,17H,6,11-13H2,1H3,(H,22,26)(H,24,27)/t17-/m0/s1
InChIKeyUBEKYVVZWQMIGC-KRWDZBQOSA-N
MW362.43 g/mol
LogP2.50
Rot. Bonds6

About N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide

N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide (PubChem CID 97489803) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide.

Molecular Properties

Compound NameN-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
PubChem CID97489803
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC NameN-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
SMILESCn1c(CCCNC(=O)C[C@@H]2NC(=O)c3ccccc32)nc2ccccc21
InChIInChI=1S/C21H22N4O2/c1-25-18-10-5-4-9-16(18)23-19(25)11-6-12-22-20(26)13-17-14-7-2-3-8-15(14)21(27)24-17/h2-5,7-10,17H,6,11-13H2,1H3,(H,22,26)(H,24,27)/t17-/m0/s1
InChIKeyUBEKYVVZWQMIGC-KRWDZBQOSA-N
XLogP2.50
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(benzotriazol-1-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide
CID 95136208
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CID 71826971
N-[(1S)-2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 102564423
N-[3-(1-methylbenzimidazol-2-yl)propyl]pyrrolidine-3-carboxamide
CID 119889963
N-[3-(1-methylbenzimidazol-2-yl)propyl]hexanamide
CID 56792616
N-[3-(furan-2-yl)propyl]-2-(3-oxo-1,2-dihydroisoindol-1-yl)acetamide
CID 74230715
3-(3,5-dioxo-2H-1,2,4-triazin-6-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
CID 91821860
2-(2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl)-N-[2-(1-propan-2-ylbenzimidazol-2-yl)ethyl]acetamide
CID 135639814
4-[3-[3-(1-methylbenzimidazol-2-yl)propylamino]-3-oxopropyl]benzoic acid
CID 119185805
3-amino-N-[3-(1-methylbenzimidazol-2-yl)propyl]-1H-pyrazole-5-carboxamide
CID 91769490
3-(2-amino-1,3-thiazol-4-yl)-N-[3-(1-methylbenzimidazol-2-yl)propyl]propanamide
CID 91832585
N-[3-(1-methylbenzimidazol-2-yl)propyl]oxolane-2-carboxamide
CID 16981769

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
The IUPAC name of N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide (CID 97489803) is N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide.
What is the SMILES notation for N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
The canonical SMILES for N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide is Cn1c(CCCNC(=O)C[C@@H]2NC(=O)c3ccccc32)nc2ccccc21.
What is the InChIKey of N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
The InChIKey is UBEKYVVZWQMIGC-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-25-18-10-5-4-9-16(18)23-19(25)11-6-12-22-20(26)13-17-14-7-2-3-8-15(14)21(27)24-17/h2-5,7-10,17H,6,11-13H2,1H3,(H,22,26)(H,24,27)/t17-/m0/s1.
What are the key properties of N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide?
N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide has a molecular weight of 362.43 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylbenzimidazol-2-yl)propyl]-2-[(1S)-3-oxo-1,2-dihydroisoindol-1-yl]acetamide is sourced from PubChem (CID 97489803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).