(1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea

C23H34N6O — CID 177143596

IUPAC(1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea
SMILESCCCC(CC)CCN1CCCC(/C(N)=N/C(=O)Nc2cccc3cnncc23)C1
InChIInChI=1S/C23H34N6O/c1-3-7-17(4-2)11-13-29-12-6-9-19(16-29)22(24)28-23(30)27-21-10-5-8-18-14-25-26-15-20(18)21/h5,8,10,14-15,17,19H,3-4,6-7,9,11-13,16H2,1-2H3,(H3,24,27,28,30)
InChIKeyQNZGNKMUUVWJOI-UHFFFAOYSA-N
MW410.57 g/mol
LogP4.45
Rot. Bonds8

About (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea

(1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea (PubChem CID 177143596) has the molecular formula C23H34N6O and a molecular weight of 410.57 g/mol. Its IUPAC name is (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea.

Molecular Properties

Compound Name(1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea
PubChem CID177143596
Molecular FormulaC23H34N6O
Molecular Weight410.57 g/mol
Exact Mass410.28
IUPAC Name(1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea
SMILESCCCC(CC)CCN1CCCC(/C(N)=N/C(=O)Nc2cccc3cnncc23)C1
InChIInChI=1S/C23H34N6O/c1-3-7-17(4-2)11-13-29-12-6-9-19(16-29)22(24)28-23(30)27-21-10-5-8-18-14-25-26-15-20(18)21/h5,8,10,14-15,17,19H,3-4,6-7,9,11-13,16H2,1-2H3,(H3,24,27,28,30)
InChIKeyQNZGNKMUUVWJOI-UHFFFAOYSA-N
XLogP4.45
TPSA96.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[amino-[1-(isoquinolin-5-ylmethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143678
(1Z)-1-[amino-[1-(2-naphthalen-2-ylethyl)piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143380
1-[amino-[1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143462
(1Z)-1-[amino-[1-[2-(3-imidazol-1-ylphenyl)ethyl]piperidin-3-yl]methylidene]-3-isoquinolin-5-ylurea
CID 177143467
(1Z)-1-[amino-[1-[2-(4,6-dimethyl-2-pyridinyl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
CID 177143555
(1Z)-1-[amino-[1-[(4,6-dimethyl-2-pyridinyl)methyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
CID 177143908
(1Z)-1-[amino-[1-[2-(1,2,3,4-tetrahydroisoquinolin-8-yl)ethyl]piperidin-3-yl]methylidene]-3-(2-oxo-1H-quinolin-8-yl)urea
CID 177143532
(3S)-1-[3-(naphthalen-1-ylcarbamoylamino)propyl]piperidine-3-carboxamide
CID 52516463
(1Z)-1-[amino-[1-[(4-chlorophenyl)methyl]piperidin-3-yl]methylidene]-3-(4-methoxyphenyl)urea
CID 177143776
N-naphthalen-1-yl-1-propylsulfonylpiperidine-3-carboxamide
CID 55647051
(3R)-1-[(2-chlorophenyl)methyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 93490606
1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-naphthalen-1-ylpiperidine-3-carboxamide
CID 11317629

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea?
The IUPAC name of (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea (CID 177143596) is (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea.
What is the SMILES notation for (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea?
The canonical SMILES for (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea is CCCC(CC)CCN1CCCC(/C(N)=N/C(=O)Nc2cccc3cnncc23)C1.
What is the InChIKey of (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea?
The InChIKey is QNZGNKMUUVWJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O/c1-3-7-17(4-2)11-13-29-12-6-9-19(16-29)22(24)28-23(30)27-21-10-5-8-18-14-25-26-15-20(18)21/h5,8,10,14-15,17,19H,3-4,6-7,9,11-13,16H2,1-2H3,(H3,24,27,28,30).
What are the key properties of (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea?
(1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea has a molecular weight of 410.57 g/mol, XLogP of 4.45, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[amino-[1-(3-ethylhexyl)piperidin-3-yl]methylidene]-3-phthalazin-5-ylurea is sourced from PubChem (CID 177143596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).