2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium

C27H39N4O3+ — CID 143764701

IUPAC2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium
SMILESCC.NC1=C(NCCCN2CCC(Cc3ccccc3)CC2)C(=O)c2ccccc2C1=O.[NH3+]O
InChIInChI=1S/C25H29N3O2.C2H6.H4NO/c26-22-23(25(30)21-10-5-4-9-20(21)24(22)29)27-13-6-14-28-15-11-19(12-16-28)17-18-7-2-1-3-8-18;2*1-2/h1-5,7-10,19,27H,6,11-17,26H2;1-2H3;2H,1H3/q;;+1
InChIKeyPZMGXTPKWURSOX-UHFFFAOYSA-N
MW467.63 g/mol
LogP2.81
Rot. Bonds7

About 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium

2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium (PubChem CID 143764701) has the molecular formula C27H39N4O3+ and a molecular weight of 467.63 g/mol. Its IUPAC name is 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium.

Molecular Properties

Compound Name2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium
PubChem CID143764701
Molecular FormulaC27H39N4O3+
Molecular Weight467.63 g/mol
Exact Mass467.30
IUPAC Name2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium
SMILESCC.NC1=C(NCCCN2CCC(Cc3ccccc3)CC2)C(=O)c2ccccc2C1=O.[NH3+]O
InChIInChI=1S/C25H29N3O2.C2H6.H4NO/c26-22-23(25(30)21-10-5-4-9-20(21)24(22)29)27-13-6-14-28-15-11-19(12-16-28)17-18-7-2-1-3-8-18;2*1-2/h1-5,7-10,19,27H,6,11-17,26H2;1-2H3;2H,1H3/q;;+1
InChIKeyPZMGXTPKWURSOX-UHFFFAOYSA-N
XLogP2.81
TPSA123.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-(4-benzylpiperidin-1-yl)propyl]-2-methylaniline;dihydrochloride
CID 70100793
N-[3-(4-benzylpiperidin-1-yl)propyl]-2,2-bis(4-chlorophenyl)acetamide
CID 122188500
N-[3-(4-benzylpiperidin-1-yl)propyl]-3-chloro-4-methylaniline
CID 18539233
5-(4-benzylpiperidin-1-yl)pentanehydrazide
CID 18621443
4-benzyl-1-(4-methylpentyl)piperidine
CID 155778719
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-nitroaniline
CID 10594240
N-[2-(4-benzylpiperidin-1-yl)ethyl]propan-2-amine
CID 53211384
2-(4-benzylpiperidin-1-yl)ethylcarbamic acid
CID 166653471
N-[2-(4-benzylpiperidin-1-yl)ethyl]-4-methylsulfonyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 20905878
N-[3-(4-benzylpiperidin-1-yl)propyl]-3,4-dichloroaniline;hydrochloride
CID 18538685
N-[3-(4-benzylpiperidin-1-yl)propyl]-2-(3-oxo-1,2-benzothiazol-2-yl)propanamide
CID 22514932
2-[3-(4-benzylpiperidin-1-yl)propyl]-3H-isoindol-1-one
CID 141401122

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium?
The IUPAC name of 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium (CID 143764701) is 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium.
What is the SMILES notation for 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium?
The canonical SMILES for 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium is CC.NC1=C(NCCCN2CCC(Cc3ccccc3)CC2)C(=O)c2ccccc2C1=O.[NH3+]O.
What is the InChIKey of 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium?
The InChIKey is PZMGXTPKWURSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2.C2H6.H4NO/c26-22-23(25(30)21-10-5-4-9-20(21)24(22)29)27-13-6-14-28-15-11-19(12-16-28)17-18-7-2-1-3-8-18;2*1-2/h1-5,7-10,19,27H,6,11-17,26H2;1-2H3;2H,1H3/q;;+1.
What are the key properties of 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium?
2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium has a molecular weight of 467.63 g/mol, XLogP of 2.81, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[3-(4-benzylpiperidin-1-yl)propylamino]naphthalene-1,4-dione;ethane;hydroxyazanium is sourced from PubChem (CID 143764701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).