2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate

C20H19N5O4 — CID 137354795

IUPAC2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCOCCOC(=O)Nc1nc2ccc(-c3n[nH]c(=O)c4cccc(C)c34)cc2[nH]1
InChIInChI=1S/C20H19N5O4/c1-11-4-3-5-13-16(11)17(24-25-18(13)26)12-6-7-14-15(10-12)22-19(21-14)23-20(27)29-9-8-28-2/h3-7,10H,8-9H2,1-2H3,(H,25,26)(H2,21,22,23,27)
InChIKeyPUTOAVCVCZZHAG-UHFFFAOYSA-N
MW393.40 g/mol
LogP2.97
Rot. Bonds5

About 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate

2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate (PubChem CID 137354795) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
PubChem CID137354795
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
SMILESCOCCOC(=O)Nc1nc2ccc(-c3n[nH]c(=O)c4cccc(C)c34)cc2[nH]1
InChIInChI=1S/C20H19N5O4/c1-11-4-3-5-13-16(11)17(24-25-18(13)26)12-6-7-14-15(10-12)22-19(21-14)23-20(27)29-9-8-28-2/h3-7,10H,8-9H2,1-2H3,(H,25,26)(H2,21,22,23,27)
InChIKeyPUTOAVCVCZZHAG-UHFFFAOYSA-N
XLogP2.97
TPSA121.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]propanamide
CID 122705030
2,2,2-trifluoroethyl N-[6-(7-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 122705080
1-cyclopropyl-3-[6-(4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]urea
CID 122705027
N-[6-(7-chloro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]butanamide
CID 137355110
ethyl-[6-(8-fluoro-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamic acid
CID 137354653
2-methoxyethyl N-[6-(7-chloro-4-oxo-3H-isoquinolin-1-yl)-1H-benzimidazol-2-yl]carbamate
CID 158951816
4-[2-[[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]amino]-3H-benzimidazol-5-yl]-2H-phthalazin-1-one
CID 146383778
heptyl N-(6-butyl-1H-benzimidazol-2-yl)carbamate
CID 163361753
1-ethyl-3-[6-[2-fluoro-5-[(8-fluoro-4-oxo-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]urea
CID 145426159
methyl N-(6-naphthalen-1-yloxy-1H-benzimidazol-2-yl)carbamate
CID 169450802
ethyl N-[6-[2-methoxy-5-[(4-oxo-6,7-dihydro-3H-phthalazin-1-yl)methyl]phenyl]-1H-benzimidazol-2-yl]carbamate
CID 170214939
prop-2-ynyl N-(6-phenyl-1H-benzimidazol-2-yl)carbamate
CID 21366127

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate (CID 137354795) is 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate is COCCOC(=O)Nc1nc2ccc(-c3n[nH]c(=O)c4cccc(C)c34)cc2[nH]1.
What is the InChIKey of 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
The InChIKey is PUTOAVCVCZZHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-11-4-3-5-13-16(11)17(24-25-18(13)26)12-6-7-14-15(10-12)22-19(21-14)23-20(27)29-9-8-28-2/h3-7,10H,8-9H2,1-2H3,(H,25,26)(H2,21,22,23,27).
What are the key properties of 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate?
2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate has a molecular weight of 393.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl N-[6-(8-methyl-4-oxo-3H-phthalazin-1-yl)-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 137354795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).