N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide

C17H23N5O — CID 110747634

IUPACN-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C17H23N5O/c1-17(2,3)19-16(23)22-10-8-21(9-11-22)15-14-7-5-4-6-13(14)12-18-20-15/h4-7,12H,8-11H2,1-3H3,(H,19,23)
InChIKeyJCBDJPOGTXQZFO-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.26
Rot. Bonds1

About N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide

N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide (PubChem CID 110747634) has the molecular formula C17H23N5O and a molecular weight of 313.40 g/mol. Its IUPAC name is N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide
PubChem CID110747634
Molecular FormulaC17H23N5O
Molecular Weight313.40 g/mol
Exact Mass313.19
IUPAC NameN-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(c2nncc3ccccc23)CC1
InChIInChI=1S/C17H23N5O/c1-17(2,3)19-16(23)22-10-8-21(9-11-22)15-14-7-5-4-6-13(14)12-18-20-15/h4-7,12H,8-11H2,1-3H3,(H,19,23)
InChIKeyJCBDJPOGTXQZFO-UHFFFAOYSA-N
XLogP2.26
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,2-dimethylpropyl)-4-phthalazin-1-ylpiperazine-1-carboxamide
CID 110747636
methyl 4-oxo-4-(4-phthalazin-1-ylpiperazin-1-yl)butanoate
CID 110715617
N-(4-phenoxyphenyl)-4-phthalazin-1-ylpiperazine-1-carboxamide
CID 11464443
(1-methylpyrazol-4-yl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 71986216
(2-methyl-3-pyridinyl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 71986226
(E)-3-(furan-2-yl)-1-(4-phthalazin-1-ylpiperazin-1-yl)prop-2-en-1-one
CID 75407670
(5-chloro-2-fluorophenyl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 78899109
N-tert-butyl-2-(phthalazin-1-ylamino)acetamide
CID 78911728
methyl (2S)-2-(2-chlorophenyl)-2-(4-phthalazin-1-ylpiperazin-1-yl)acetate
CID 95735599
1-(4-chloropiperidin-1-yl)phthalazine
CID 63388772
(5-cyclopropyl-1,2-oxazol-3-yl)-(4-phthalazin-1-ylpiperazin-1-yl)methanone
CID 71998367
3-(1-phthalazin-1-ylpiperidin-4-yl)propanoic acid
CID 62216981

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide (CID 110747634) is N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(c2nncc3ccccc23)CC1.
What is the InChIKey of N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide?
The InChIKey is JCBDJPOGTXQZFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O/c1-17(2,3)19-16(23)22-10-8-21(9-11-22)15-14-7-5-4-6-13(14)12-18-20-15/h4-7,12H,8-11H2,1-3H3,(H,19,23).
What are the key properties of N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide?
N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide has a molecular weight of 313.40 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-phthalazin-1-ylpiperazine-1-carboxamide is sourced from PubChem (CID 110747634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).