N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

C19H17N5O3 — CID 18116311

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17N5O3/c1-11(17-21-14-8-4-5-9-15(14)22-17)20-16(25)10-24-19(27)13-7-3-2-6-12(13)18(26)23-24/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22)(H,23,26)/t11-/m0/s1
InChIKeyYJKRCGQMMDSHGG-NSHDSACASA-N
MW363.38 g/mol
LogP1.44
Rot. Bonds4

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (PubChem CID 18116311) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
PubChem CID18116311
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
SMILESC[C@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2[nH]1
InChIInChI=1S/C19H17N5O3/c1-11(17-21-14-8-4-5-9-15(14)22-17)20-16(25)10-24-19(27)13-7-3-2-6-12(13)18(26)23-24/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22)(H,23,26)/t11-/m0/s1
InChIKeyYJKRCGQMMDSHGG-NSHDSACASA-N
XLogP1.44
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide
CID 3901778
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N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-oxo-1,2,3-benzotriazin-3-yl)propanamide
CID 71827903
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CID 135711282
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CID 40711261
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-bromophenyl)acetamide
CID 18116415
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 73419908
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CID 3149717
1-[1-(1H-benzimidazol-2-yl)ethyl]-3-naphthalen-1-ylurea
CID 18144661
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(4-methyl-1,4-diazepan-1-yl)acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide (CID 18116311) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is C[C@H](NC(=O)Cn1[nH]c(=O)c2ccccc2c1=O)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
The InChIKey is YJKRCGQMMDSHGG-NSHDSACASA-N. The full InChI is InChI=1S/C19H17N5O3/c1-11(17-21-14-8-4-5-9-15(14)22-17)20-16(25)10-24-19(27)13-7-3-2-6-12(13)18(26)23-24/h2-9,11H,10H2,1H3,(H,20,25)(H,21,22)(H,23,26)/t11-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide has a molecular weight of 363.38 g/mol, XLogP of 1.44, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide is sourced from PubChem (CID 18116311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).