N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide

C23H33ClN2O3 — CID 86611835

IUPACN-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(CNCCOCCO)c1Cl
InChIInChI=1S/C23H33ClN2O3/c24-21-19(14-25-4-6-29-7-5-27)2-1-3-20(21)22(28)26-15-23-11-16-8-17(12-23)10-18(9-16)13-23/h1-3,16-18,25,27H,4-15H2,(H,26,28)
InChIKeyPILIZVKHZDBFDV-UHFFFAOYSA-N
MW420.98 g/mol
LogP3.38
Rot. Bonds10

About N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide

N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide (PubChem CID 86611835) has the molecular formula C23H33ClN2O3 and a molecular weight of 420.98 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide
PubChem CID86611835
Molecular FormulaC23H33ClN2O3
Molecular Weight420.98 g/mol
Exact Mass420.22
IUPAC NameN-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(CNCCOCCO)c1Cl
InChIInChI=1S/C23H33ClN2O3/c24-21-19(14-25-4-6-29-7-5-27)2-1-3-20(21)22(28)26-15-23-11-16-8-17(12-23)10-18(9-16)13-23/h1-3,16-18,25,27H,4-15H2,(H,26,28)
InChIKeyPILIZVKHZDBFDV-UHFFFAOYSA-N
XLogP3.38
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.98
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-adamantylmethyl)-3-amino-2-chlorobenzamide
CID 20670051
2-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzoic acid
CID 17156841
N-(1-adamantylmethyl)-2-chloro-5-[(1R)-1-hydroxy-2-(3-hydroxypropylamino)ethyl]benzamide
CID 21107382
3-(1-adamantylmethylcarbamoyl)-4-chlorobenzoic acid
CID 18381486
N-(1-adamantylmethyl)-2-chloro-5-[2-(dimethylamino)ethoxy]benzamide
CID 20670038
N-(1-adamantylmethyl)-2-chloro-5-[3-(3-hydroxypropylsulfinyl)propoxy]benzamide
CID 10183534
N-(1-adamantylmethyl)-2-chloro-5-(methylamino)benzamide
CID 20670042
2-[2-[(2-chloro-3-pyridinyl)methylamino]ethoxy]ethanol
CID 82681883
N-(1-adamantylmethyl)-2-(3-amino-3-oxoprop-1-en-2-yl)-1-oxoisoquinoline-5-carboxamide
CID 163629809
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
CID 69483573
N-(1-adamantylmethyl)-2-chloro-5-[3-(2-fluoroethylamino)propyl]benzamide
CID 10136060
N-(1-adamantylmethyl)-3-bromobenzamide
CID 4674117

Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide (CID 86611835) is N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cccc(CNCCOCCO)c1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide?
The InChIKey is PILIZVKHZDBFDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O3/c24-21-19(14-25-4-6-29-7-5-27)2-1-3-20(21)22(28)26-15-23-11-16-8-17(12-23)10-18(9-16)13-23/h1-3,16-18,25,27H,4-15H2,(H,26,28).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide?
N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide has a molecular weight of 420.98 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-3-[[2-(2-hydroxyethoxy)ethylamino]methyl]benzamide is sourced from PubChem (CID 86611835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).