N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide

C24H33ClN2O — CID 10222654

IUPACN-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
SMILESC=CCNCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H33ClN2O/c1-2-7-26-8-3-4-17-5-6-22(25)21(12-17)23(28)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h2,5-6,12,18-20,26H,1,3-4,7-11,13-16H2,(H,27,28)
InChIKeyAMFJDQIZOOYADX-UHFFFAOYSA-N
MW400.99 g/mol
LogP4.99
Rot. Bonds9

About N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide

N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide (PubChem CID 10222654) has the molecular formula C24H33ClN2O and a molecular weight of 400.99 g/mol. Its IUPAC name is N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide.

Molecular Properties

Compound NameN-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
PubChem CID10222654
Molecular FormulaC24H33ClN2O
Molecular Weight400.99 g/mol
Exact Mass400.23
IUPAC NameN-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide
SMILESC=CCNCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C24H33ClN2O/c1-2-7-26-8-3-4-17-5-6-22(25)21(12-17)23(28)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h2,5-6,12,18-20,26H,1,3-4,7-11,13-16H2,(H,27,28)
InChIKeyAMFJDQIZOOYADX-UHFFFAOYSA-N
XLogP4.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.99
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide?
The IUPAC name of N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide (CID 10222654) is N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide.
What is the SMILES notation for N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide?
The canonical SMILES for N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide is C=CCNCCCc1ccc(Cl)c(C(=O)NCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide?
The InChIKey is AMFJDQIZOOYADX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33ClN2O/c1-2-7-26-8-3-4-17-5-6-22(25)21(12-17)23(28)27-16-24-13-18-9-19(14-24)11-20(10-18)15-24/h2,5-6,12,18-20,26H,1,3-4,7-11,13-16H2,(H,27,28).
What are the key properties of N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide?
N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide has a molecular weight of 400.99 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantylmethyl)-2-chloro-5-[3-(prop-2-enylamino)propyl]benzamide is sourced from PubChem (CID 10222654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).