N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide

C22H30ClNO3 — CID 69483573

IUPACN-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC[C@H](O)CO)ccc1Cl
InChIInChI=1S/C22H30ClNO3/c23-20-4-2-14(1-3-18(26)12-25)8-19(20)21(27)24-13-22-9-15-5-16(10-22)7-17(6-15)11-22/h2,4,8,15-18,25-26H,1,3,5-7,9-13H2,(H,24,27)/t15?,16?,17?,18-,22?/m0/s1
InChIKeyXYAOZYJOSDGXBE-XDHFQJGLSA-N
MW391.94 g/mol
LogP3.57
Rot. Bonds7

About N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide

N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide (PubChem CID 69483573) has the molecular formula C22H30ClNO3 and a molecular weight of 391.94 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
PubChem CID69483573
Molecular FormulaC22H30ClNO3
Molecular Weight391.94 g/mol
Exact Mass391.19
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide
SMILESO=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC[C@H](O)CO)ccc1Cl
InChIInChI=1S/C22H30ClNO3/c23-20-4-2-14(1-3-18(26)12-25)8-19(20)21(27)24-13-22-9-15-5-16(10-22)7-17(6-15)11-22/h2,4,8,15-18,25-26H,1,3,5-7,9-13H2,(H,24,27)/t15?,16?,17?,18-,22?/m0/s1
InChIKeyXYAOZYJOSDGXBE-XDHFQJGLSA-N
XLogP3.57
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide (CID 69483573) is N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide is O=C(NCC12CC3CC(CC(C3)C1)C2)c1cc(CC[C@H](O)CO)ccc1Cl.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide?
The InChIKey is XYAOZYJOSDGXBE-XDHFQJGLSA-N. The full InChI is InChI=1S/C22H30ClNO3/c23-20-4-2-14(1-3-18(26)12-25)8-19(20)21(27)24-13-22-9-15-5-16(10-22)7-17(6-15)11-22/h2,4,8,15-18,25-26H,1,3,5-7,9-13H2,(H,24,27)/t15?,16?,17?,18-,22?/m0/s1.
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide?
N-(1-adamantylmethyl)-2-chloro-5-[(3S)-3,4-dihydroxybutyl]benzamide has a molecular weight of 391.94 g/mol, XLogP of 3.57, 7 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-[(3S)-3,4-dihydroxybutyl]benzamide is sourced from PubChem (CID 69483573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).