N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide

C21H25N3O2 — CID 70061794

IUPACN-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide
SMILESCCCCNC(=O)N1N=C(c2ccccc2)c2cc(OC)ccc2C1C
InChIInChI=1S/C21H25N3O2/c1-4-5-13-22-21(25)24-15(2)18-12-11-17(26-3)14-19(18)20(23-24)16-9-7-6-8-10-16/h6-12,14-15H,4-5,13H2,1-3H3,(H,22,25)
InChIKeyMJUGUDNYJNQPCR-UHFFFAOYSA-N
MW351.45 g/mol
LogP4.33
Rot. Bonds5

About N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide

N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide (PubChem CID 70061794) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide
PubChem CID70061794
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide
SMILESCCCCNC(=O)N1N=C(c2ccccc2)c2cc(OC)ccc2C1C
InChIInChI=1S/C21H25N3O2/c1-4-5-13-22-21(25)24-15(2)18-12-11-17(26-3)14-19(18)20(23-24)16-9-7-6-8-10-16/h6-12,14-15H,4-5,13H2,1-3H3,(H,22,25)
InChIKeyMJUGUDNYJNQPCR-UHFFFAOYSA-N
XLogP4.33
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methoxy-N,1-dimethyl-4-phenyl-1H-phthalazine-2-carboxamide
CID 70062614
4-(4-aminophenyl)-1-methyl-6-methylsulfanyl-N-propyl-1H-phthalazine-2-carboxamide
CID 10177087
4-(4-acetamidophenyl)-N-ethyl-1-methyl-6-methylsulfanyl-1H-phthalazine-2-carboxamide
CID 12986173
(3R,4R)-1-(benzenesulfonyl)-N-butyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 129428785
N-butyl-5-(4-methoxyphenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 42877537
4-amino-N-butyl-8-(2,5-dimethoxyphenyl)-1,2-dihydrocinnoline-3-carboxamide
CID 143493536
N-butyl-1-(3-methoxyphenyl)-5-oxopyrrolidine-3-carboxamide
CID 46556786
N-butyl-2-(5-methoxy-2,3-dioxoindol-1-yl)acetamide
CID 61485568
4-amino-N-butyl-8-(2,5-dimethoxyphenyl)cinnoline-3-carboxamide
CID 23629661
1-(4-chlorophenyl)-8-methoxy-N,4-dimethyl-4,5-dihydro-2,3-benzodiazepine-3-carboxamide
CID 118237470
(3S,4R)-N-butyl-4-(2,5-dimethoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150817
N-hexyl-2-(3-methoxyphenyl)quinoline-4-carboxamide
CID 4540547

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide?
The IUPAC name of N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide (CID 70061794) is N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide.
What is the SMILES notation for N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide?
The canonical SMILES for N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide is CCCCNC(=O)N1N=C(c2ccccc2)c2cc(OC)ccc2C1C.
What is the InChIKey of N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide?
The InChIKey is MJUGUDNYJNQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-4-5-13-22-21(25)24-15(2)18-12-11-17(26-3)14-19(18)20(23-24)16-9-7-6-8-10-16/h6-12,14-15H,4-5,13H2,1-3H3,(H,22,25).
What are the key properties of N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide?
N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide has a molecular weight of 351.45 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-methoxy-1-methyl-4-phenyl-1H-phthalazine-2-carboxamide is sourced from PubChem (CID 70061794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).