4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide

C23H29Cl2N3O4 — CID 59296068

IUPAC4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCC(O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ccc1N
InChIInChI=1S/C23H29Cl2N3O4/c1-31-22-12-15(2-5-21(22)26)23(30)27-9-6-16(29)14-28-10-7-17(8-11-28)32-18-3-4-19(24)20(25)13-18/h2-5,12-13,16-17,29H,6-11,14,26H2,1H3,(H,27,30)
InChIKeySWMHBNKGWSZZFY-UHFFFAOYSA-N
MW482.41 g/mol
LogP3.61
Rot. Bonds9

About 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide

4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide (PubChem CID 59296068) has the molecular formula C23H29Cl2N3O4 and a molecular weight of 482.41 g/mol. Its IUPAC name is 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide.

Molecular Properties

Compound Name4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide
PubChem CID59296068
Molecular FormulaC23H29Cl2N3O4
Molecular Weight482.41 g/mol
Exact Mass481.15
IUPAC Name4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide
SMILESCOc1cc(C(=O)NCCC(O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ccc1N
InChIInChI=1S/C23H29Cl2N3O4/c1-31-22-12-15(2-5-21(22)26)23(30)27-9-6-16(29)14-28-10-7-17(8-11-28)32-18-3-4-19(24)20(25)13-18/h2-5,12-13,16-17,29H,6-11,14,26H2,1H3,(H,27,30)
InChIKeySWMHBNKGWSZZFY-UHFFFAOYSA-N
XLogP3.61
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.41
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(2R)-3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-3-(dimethylamino)benzamide
CID 68580411
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropyl]-6-oxo-1H-pyridine-3-carboxamide
CID 91598878
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]naphthalene-2-carboxamide
CID 22322216
4-(aminomethyl)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 10112968
N-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]propyl]-3-methylbenzamide
CID 153458835
2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]benzamide
CID 22241244
3-(2-aminoethoxy)-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 10161188
methyl 2-[[2-[3-[3-(3,4-dichlorophenoxy)pyrrolidin-1-yl]-2-hydroxypropoxy]benzoyl]amino]acetate
CID 10141592
N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]-3-hydroxybenzamide;hydrochloride
CID 22322198
3-cyano-N-[2-[4-(3,4-dichlorophenoxy)piperidin-1-yl]ethyl]benzamide
CID 22322356
N-[2-[3-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-2-hydroxypropoxy]phenyl]propanamide
CID 10183468
N-[(2S)-1-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-methylbutan-2-yl]-4-methylbenzamide
CID 59039090

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide?
The IUPAC name of 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide (CID 59296068) is 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide.
What is the SMILES notation for 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide?
The canonical SMILES for 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide is COc1cc(C(=O)NCCC(O)CN2CCC(Oc3ccc(Cl)c(Cl)c3)CC2)ccc1N.
What is the InChIKey of 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide?
The InChIKey is SWMHBNKGWSZZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O4/c1-31-22-12-15(2-5-21(22)26)23(30)27-9-6-16(29)14-28-10-7-17(8-11-28)32-18-3-4-19(24)20(25)13-18/h2-5,12-13,16-17,29H,6-11,14,26H2,1H3,(H,27,30).
What are the key properties of 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide?
4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide has a molecular weight of 482.41 g/mol, XLogP of 3.61, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[4-(3,4-dichlorophenoxy)piperidin-1-yl]-3-hydroxybutyl]-3-methoxybenzamide is sourced from PubChem (CID 59296068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).