N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide

C25H29N3O2 — CID 127027077

IUPACN-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H29N3O2/c29-24-9-5-8-23(19-24)28-16-14-27(15-17-28)13-4-3-12-26-25(30)22-11-10-20-6-1-2-7-21(20)18-22/h1-2,5-11,18-19,29H,3-4,12-17H2,(H,26,30)
InChIKeyUYSUVIPTEFGQSA-UHFFFAOYSA-N
MW403.53 g/mol
LogP3.88
Rot. Bonds7

About N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide

N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide (PubChem CID 127027077) has the molecular formula C25H29N3O2 and a molecular weight of 403.53 g/mol. Its IUPAC name is N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
PubChem CID127027077
Molecular FormulaC25H29N3O2
Molecular Weight403.53 g/mol
Exact Mass403.23
IUPAC NameN-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide
SMILESO=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc2ccccc2c1
InChIInChI=1S/C25H29N3O2/c29-24-9-5-8-23(19-24)28-16-14-27(15-17-28)13-4-3-12-26-25(30)22-11-10-20-6-1-2-7-21(20)18-22/h1-2,5-11,18-19,29H,3-4,12-17H2,(H,26,30)
InChIKeyUYSUVIPTEFGQSA-UHFFFAOYSA-N
XLogP3.88
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
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-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide?
The IUPAC name of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide (CID 127027077) is N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide is O=C(NCCCCN1CCN(c2cccc(O)c2)CC1)c1ccc2ccccc2c1.
What is the InChIKey of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide?
The InChIKey is UYSUVIPTEFGQSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2/c29-24-9-5-8-23(19-24)28-16-14-27(15-17-28)13-4-3-12-26-25(30)22-11-10-20-6-1-2-7-21(20)18-22/h1-2,5-11,18-19,29H,3-4,12-17H2,(H,26,30).
What are the key properties of N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide?
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide has a molecular weight of 403.53 g/mol, XLogP of 3.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]naphthalene-2-carboxamide is sourced from PubChem (CID 127027077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).