N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide

C22H30N4O3 — CID 49407769

IUPACN-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)c2nn(C(C)C)c(=O)c3ccccc23)C1
InChIInChI=1S/C22H30N4O3/c1-4-5-12-23-20(27)16-9-8-13-25(14-16)22(29)19-17-10-6-7-11-18(17)21(28)26(24-19)15(2)3/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3,(H,23,27)
InChIKeyNMBRJUVJZXUCDT-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.75
Rot. Bonds6

About N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide

N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide (PubChem CID 49407769) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide
PubChem CID49407769
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC NameN-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide
SMILESCCCCNC(=O)C1CCCN(C(=O)c2nn(C(C)C)c(=O)c3ccccc23)C1
InChIInChI=1S/C22H30N4O3/c1-4-5-12-23-20(27)16-9-8-13-25(14-16)22(29)19-17-10-6-7-11-18(17)21(28)26(24-19)15(2)3/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3,(H,23,27)
InChIKeyNMBRJUVJZXUCDT-UHFFFAOYSA-N
XLogP2.75
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 74627325
1-benzoyl-N-octylpiperidine-3-carboxamide
CID 70028584
N-butyl-1-(thiophene-2-carbonyl)piperidine-3-carboxamide
CID 43053418
N-(3-methylbutyl)-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 51239994
N-butyl-1-[4-(2-methylpropanoylamino)benzoyl]piperidine-3-carboxamide
CID 46384493
4-[3-(1-aminoethyl)piperidine-1-carbonyl]-2-pentylphthalazin-1-one
CID 119592753
N-[2-(2-methylpropanoylamino)ethyl]-1-(naphthalene-1-carbonyl)piperidine-3-carboxamide
CID 46510601
(3R)-N-butyl-1-(3,5-dimethylbenzoyl)piperidine-3-carboxamide
CID 94010550
4-oxo-N-[3-(2-oxoazepan-1-yl)propyl]-3-propan-2-ylphthalazine-1-carboxamide
CID 46450454
4-(4-methyl-1,4-diazepane-1-carbonyl)-2-propan-2-ylphthalazin-1-one
CID 78769386
N-hexyl-1-(2-nitrobenzoyl)piperidine-3-carboxamide
CID 60608535
(3R)-3-N-butyl-1-N-[4-(phenylcarbamoylamino)phenyl]piperidine-1,3-dicarboxamide
CID 92900294

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide?
The IUPAC name of N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide (CID 49407769) is N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide is CCCCNC(=O)C1CCCN(C(=O)c2nn(C(C)C)c(=O)c3ccccc23)C1.
What is the InChIKey of N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide?
The InChIKey is NMBRJUVJZXUCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-4-5-12-23-20(27)16-9-8-13-25(14-16)22(29)19-17-10-6-7-11-18(17)21(28)26(24-19)15(2)3/h6-7,10-11,15-16H,4-5,8-9,12-14H2,1-3H3,(H,23,27).
What are the key properties of N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide?
N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(4-oxo-3-propan-2-ylphthalazine-1-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 49407769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).