N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride

C24H36Cl2N2O2 — CID 10161380

IUPACN-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride
SMILESCl.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl
InChIInChI=1S/C24H35ClN2O2.ClH/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24;/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29);1H
InChIKeyLZBBHFRRZLDHLE-UHFFFAOYSA-N
MW455.47 g/mol
LogP4.61
Rot. Bonds10

About N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride

N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride (PubChem CID 10161380) has the molecular formula C24H36Cl2N2O2 and a molecular weight of 455.47 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride
PubChem CID10161380
Molecular FormulaC24H36Cl2N2O2
Molecular Weight455.47 g/mol
Exact Mass454.22
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride
SMILESCl.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl
InChIInChI=1S/C24H35ClN2O2.ClH/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24;/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29);1H
InChIKeyLZBBHFRRZLDHLE-UHFFFAOYSA-N
XLogP4.61
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride (CID 10161380) is N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride is Cl.O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CCCNCCCO)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride?
The InChIKey is LZBBHFRRZLDHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35ClN2O2.ClH/c25-22-5-4-17(3-1-6-26-7-2-8-28)12-21(22)23(29)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24;/h4-5,12,18-20,26,28H,1-3,6-11,13-16H2,(H,27,29);1H.
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride?
N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride has a molecular weight of 455.47 g/mol, XLogP of 4.61, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 10161380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).