(2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide

C21H21N5O2 — CID 99933785

IUPAC(2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
SMILESCc1ccc2nc(CCNC(=O)[C@@H](C)c3n[nH]c(=O)c4ccccc34)[nH]c2c1
InChIInChI=1S/C21H21N5O2/c1-12-7-8-16-17(11-12)24-18(23-16)9-10-22-20(27)13(2)19-14-5-3-4-6-15(14)21(28)26-25-19/h3-8,11,13H,9-10H2,1-2H3,(H,22,27)(H,23,24)(H,26,28)/t13-/m0/s1
InChIKeyPDMNFAKBSCBBIM-ZDUSSCGKSA-N
MW375.43 g/mol
LogP2.57
Rot. Bonds5

About (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide

(2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide (PubChem CID 99933785) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
PubChem CID99933785
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC Name(2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
SMILESCc1ccc2nc(CCNC(=O)[C@@H](C)c3n[nH]c(=O)c4ccccc34)[nH]c2c1
InChIInChI=1S/C21H21N5O2/c1-12-7-8-16-17(11-12)24-18(23-16)9-10-22-20(27)13(2)19-14-5-3-4-6-15(14)21(28)26-25-19/h3-8,11,13H,9-10H2,1-2H3,(H,22,27)(H,23,24)(H,26,28)/t13-/m0/s1
InChIKeyPDMNFAKBSCBBIM-ZDUSSCGKSA-N
XLogP2.57
TPSA103.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
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CID 99928932
(2R)-2-methyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-3-(1,2,4-triazol-1-yl)propanamide
CID 125178751
(2S)-N-[(2-ethyl-1,3-thiazol-4-yl)methyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 99955784
N-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide
CID 77085866
(2R)-2-amino-N-[2-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 119835125
3-methyl-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]benzamide
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N-[2-(6-chloro-1H-benzimidazol-2-yl)ethyl]-2-methoxy-2-phenylacetamide
CID 77092358
N-[(6-methyl-1H-benzimidazol-2-yl)methyl]benzamide
CID 924710
(2R)-2-(dimethylamino)-2-(3-methylphenyl)-N-[2-(4-oxo-3H-quinazolin-2-yl)ethyl]acetamide
CID 136822789
N-ethyl-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-4-oxochromene-2-carboxamide
CID 46993360
3-amino-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-2-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide?
The IUPAC name of (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide (CID 99933785) is (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide?
The canonical SMILES for (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide is Cc1ccc2nc(CCNC(=O)[C@@H](C)c3n[nH]c(=O)c4ccccc34)[nH]c2c1.
What is the InChIKey of (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide?
The InChIKey is PDMNFAKBSCBBIM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21N5O2/c1-12-7-8-16-17(11-12)24-18(23-16)9-10-22-20(27)13(2)19-14-5-3-4-6-15(14)21(28)26-25-19/h3-8,11,13H,9-10H2,1-2H3,(H,22,27)(H,23,24)(H,26,28)/t13-/m0/s1.
What are the key properties of (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide?
(2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide has a molecular weight of 375.43 g/mol, XLogP of 2.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(6-methyl-1H-benzimidazol-2-yl)ethyl]-2-(4-oxo-3H-phthalazin-1-yl)propanamide is sourced from PubChem (CID 99933785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).