N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide

C23H33ClN2O3 — CID 21107382

IUPACN-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc([C@@H](O)CNCCCO)ccc1Cl
InChIInChI=1S/C23H33ClN2O3/c24-20-3-2-18(21(28)13-25-4-1-5-27)9-19(20)22(29)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-3,9,15-17,21,25,27-28H,1,4-8,10-14H2,(H,26,29)/t15?,16?,17?,21-,23?/m0/s1
InChIKeyKCYXLWUEYIEMCV-RWENRRORSA-N
MW420.98 g/mol
LogP3.29
Rot. Bonds9

About N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide

N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide (PubChem CID 21107382) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
PubChem CID21107382
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc([C@@H](O)CNCCCO)ccc1Cl
InChIInChI=1S/C23H33ClN2O3/c24-20-3-2-18(21(28)13-25-4-1-5-27)9-19(20)22(29)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-3,9,15-17,21,25,27-28H,1,4-8,10-14H2,(H,26,29)/t15?,16?,17?,21-,23?/m0/s1
InChIKeyKCYXLWUEYIEMCV-RWENRRORSA-N
XLogP3.29
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.29
H-Bond Donors ≤ 54
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-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide (CID 21107382) is N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc([C@@H](O)CNCCCO)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide?
The InChIKey is KCYXLWUEYIEMCV-RWENRRORSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c24-20-3-2-18(21(28)13-25-4-1-5-27)9-19(20)22(29)26-14-23-10-15-6-16(11-23)8-17(7-15)12-23/h2-3,9,15-17,21,25,27-28H,1,4-8,10-14H2,(H,26,29)/t15?,16?,17?,21-,23?/m0/s1.
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide?
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide has a molecular weight of 420.98 g/mol, XLogP of 3.29, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide is sourced from PubChem (CID 21107382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).