N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide

C20H32N4O2 — CID 66965485

IUPACN-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCCCNC1CCCCC1
InChIInChI=1S/C20H32N4O2/c25-19(22-13-7-6-12-21-15-8-2-1-3-9-15)14-18-16-10-4-5-11-17(16)20(26)24-23-18/h15,21H,1-14H2,(H,22,25)(H,24,26)
InChIKeyPRCBILRTRVQGSQ-UHFFFAOYSA-N
MW360.50 g/mol
LogP2.01
Rot. Bonds8

About N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide

N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide (PubChem CID 66965485) has the molecular formula C20H32N4O2 and a molecular weight of 360.50 g/mol. Its IUPAC name is N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
PubChem CID66965485
Molecular FormulaC20H32N4O2
Molecular Weight360.50 g/mol
Exact Mass360.25
IUPAC NameN-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide
SMILESO=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCCCNC1CCCCC1
InChIInChI=1S/C20H32N4O2/c25-19(22-13-7-6-12-21-15-8-2-1-3-9-15)14-18-16-10-4-5-11-17(16)20(26)24-23-18/h15,21H,1-14H2,(H,22,25)(H,24,26)
InChIKeyPRCBILRTRVQGSQ-UHFFFAOYSA-N
XLogP2.01
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
The IUPAC name of N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide (CID 66965485) is N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
The canonical SMILES for N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide is O=C(Cc1n[nH]c(=O)c2c1CCCC2)NCCCCNC1CCCCC1.
What is the InChIKey of N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
The InChIKey is PRCBILRTRVQGSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O2/c25-19(22-13-7-6-12-21-15-8-2-1-3-9-15)14-18-16-10-4-5-11-17(16)20(26)24-23-18/h15,21H,1-14H2,(H,22,25)(H,24,26).
What are the key properties of N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide?
N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide has a molecular weight of 360.50 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(cyclohexylamino)butyl]-2-(4-oxo-5,6,7,8-tetrahydro-3H-phthalazin-1-yl)acetamide is sourced from PubChem (CID 66965485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).