N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide

C21H21N5O4 — CID 56516533

IUPACN-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccccc2C(=O)NCCC(N)=O)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O4/c1-2-26-21(30)14-8-4-3-7-13(14)18(25-26)20(29)24-16-10-6-5-9-15(16)19(28)23-12-11-17(22)27/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,23,28)(H,24,29)
InChIKeyCAEMXNYXUWAVCT-UHFFFAOYSA-N
MW407.43 g/mol
LogP1.27
Rot. Bonds7

About N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide

N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide (PubChem CID 56516533) has the molecular formula C21H21N5O4 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
PubChem CID56516533
Molecular FormulaC21H21N5O4
Molecular Weight407.43 g/mol
Exact Mass407.16
IUPAC NameN-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide
SMILESCCn1nc(C(=O)Nc2ccccc2C(=O)NCCC(N)=O)c2ccccc2c1=O
InChIInChI=1S/C21H21N5O4/c1-2-26-21(30)14-8-4-3-7-13(14)18(25-26)20(29)24-16-10-6-5-9-15(16)19(28)23-12-11-17(22)27/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,23,28)(H,24,29)
InChIKeyCAEMXNYXUWAVCT-UHFFFAOYSA-N
XLogP1.27
TPSA136.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-N-(2-fluorophenyl)-4-oxophthalazine-1-carboxamide
CID 4543224
N-(2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7733216
N-naphthalen-1-yl-4-oxo-3-propylphthalazine-1-carboxamide
CID 3958187
N-(2-acetylphenyl)-3-(2-methylpropyl)-4-oxophthalazine-1-carboxamide
CID 51148476
N-(4-carbamoyl-3-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 55611056
methyl 2-[(3-ethyl-4-oxophthalazine-1-carbonyl)amino]-4,5-dimethoxybenzoate
CID 7742229
N-[3-[2-(3-ethyl-4-oxophthalazine-1-carbonyl)hydrazinyl]-3-oxopropyl]furan-2-carboxamide
CID 4806035
N-(3-amino-3-oxopropyl)-2-[[2-(2-methyl-4-oxoquinazolin-3-yl)acetyl]amino]benzamide
CID 56573307
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-1-(2-fluorophenyl)-6-methyl-4-oxopyridazine-3-carboxamide
CID 56572917
N-[2-(4-chlorophenyl)ethyl]-3-ethyl-4-oxophthalazine-1-carboxamide
CID 26516305
N-(4-bromo-2-chlorophenyl)-3-ethyl-4-oxophthalazine-1-carboxamide
CID 7924369
3-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-4-oxophthalazine-1-carboxamide
CID 26710366

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide (CID 56516533) is N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide is CCn1nc(C(=O)Nc2ccccc2C(=O)NCCC(N)=O)c2ccccc2c1=O.
What is the InChIKey of N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
The InChIKey is CAEMXNYXUWAVCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O4/c1-2-26-21(30)14-8-4-3-7-13(14)18(25-26)20(29)24-16-10-6-5-9-15(16)19(28)23-12-11-17(22)27/h3-10H,2,11-12H2,1H3,(H2,22,27)(H,23,28)(H,24,29).
What are the key properties of N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide?
N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide has a molecular weight of 407.43 g/mol, XLogP of 1.27, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3-amino-3-oxopropyl)carbamoyl]phenyl]-3-ethyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 56516533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).