3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide

C20H22N4O — CID 141076789

IUPAC3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide
SMILESC#CCNCCC(=O)Nc1cccc(-c2nncc3c2CCCC3)c1
InChIInChI=1S/C20H22N4O/c1-2-11-21-12-10-19(25)23-17-8-5-7-15(13-17)20-18-9-4-3-6-16(18)14-22-24-20/h1,5,7-8,13-14,21H,3-4,6,9-12H2,(H,23,25)
InChIKeyLQRBEPHXUKTUPL-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.57
Rot. Bonds6

About 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide

3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide (PubChem CID 141076789) has the molecular formula C20H22N4O and a molecular weight of 334.42 g/mol. Its IUPAC name is 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide.

Molecular Properties

Compound Name3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide
PubChem CID141076789
Molecular FormulaC20H22N4O
Molecular Weight334.42 g/mol
Exact Mass334.18
IUPAC Name3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide
SMILESC#CCNCCC(=O)Nc1cccc(-c2nncc3c2CCCC3)c1
InChIInChI=1S/C20H22N4O/c1-2-11-21-12-10-19(25)23-17-8-5-7-15(13-17)20-18-9-4-3-6-16(18)14-22-24-20/h1,5,7-8,13-14,21H,3-4,6,9-12H2,(H,23,25)
InChIKeyLQRBEPHXUKTUPL-UHFFFAOYSA-N
XLogP2.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(4-methoxypiperidin-1-yl)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]pentanamide
CID 141076818
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-4-(prop-2-ynylamino)butanamide;hydrochloride
CID 87217834
3-(ethylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 62832165
4-hydroxy-N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]butanamide
CID 10193372
3-(3-chloro-4-methylphenyl)-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 46691941
4-(2,5-dimethylphenyl)-4-oxo-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]butanamide
CID 9365581
methanesulfonic acid;5-(methylamino)-N-[3-(4-oxo-3,5,6,7,8,9-hexahydrocyclohepta[d]pyridazin-1-yl)phenyl]pentanamide
CID 87217859
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]hexanamide
CID 24686603
3-amino-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide;hydrochloride
CID 119266721
3-(propan-2-ylamino)-N-[3-(2H-tetrazol-5-yl)phenyl]propanamide
CID 60852912
N-[3-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)phenyl]-6-pyrrolidin-1-ylhexanamide
CID 10150883
N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]propanamide
CID 41489286

Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide?
The IUPAC name of 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide (CID 141076789) is 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide.
What is the SMILES notation for 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide?
The canonical SMILES for 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide is C#CCNCCC(=O)Nc1cccc(-c2nncc3c2CCCC3)c1.
What is the InChIKey of 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide?
The InChIKey is LQRBEPHXUKTUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O/c1-2-11-21-12-10-19(25)23-17-8-5-7-15(13-17)20-18-9-4-3-6-16(18)14-22-24-20/h1,5,7-8,13-14,21H,3-4,6,9-12H2,(H,23,25).
What are the key properties of 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide?
3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide has a molecular weight of 334.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-ynylamino)-N-[3-(5,6,7,8-tetrahydrophthalazin-1-yl)phenyl]propanamide is sourced from PubChem (CID 141076789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).