N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide

C26H27ClN2O4 — CID 4846053

IUPACN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C26H27ClN2O4/c27-26-11-17-7-18(12-26)10-25(9-17,14-26)24(31)29-20-4-2-1-3-19(20)23(30)28-13-16-5-6-21-22(8-16)33-15-32-21/h1-6,8,17-18H,7,9-15H2,(H,28,30)(H,29,31)
InChIKeyHWNMJHNXMXRGIK-UHFFFAOYSA-N
MW466.97 g/mol
LogP4.86
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide

N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide (PubChem CID 4846053) has the molecular formula C26H27ClN2O4 and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide
PubChem CID4846053
Molecular FormulaC26H27ClN2O4
Molecular Weight466.97 g/mol
Exact Mass466.17
IUPAC NameN-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2
InChIInChI=1S/C26H27ClN2O4/c27-26-11-17-7-18(12-26)10-25(9-17,14-26)24(31)29-20-4-2-1-3-19(20)23(30)28-13-16-5-6-21-22(8-16)33-15-32-21/h1-6,8,17-18H,7,9-15H2,(H,28,30)(H,29,31)
InChIKeyHWNMJHNXMXRGIK-UHFFFAOYSA-N
XLogP4.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-ethylbenzoyl)amino]benzamide
CID 8873844
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2-(trifluoromethyl)benzamide
CID 2456782
N-(1,3-benzodioxol-5-ylmethyl)-2-[3-(1,3-benzodioxol-5-yl)prop-2-ynoylamino]benzamide
CID 71849757
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]pyrazine-2-carboxamide
CID 18077783
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methylbenzoyl)amino]benzamide
CID 8873849
N-(1,3-benzodioxol-5-ylmethyl)-2-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]amino]benzamide
CID 55446764
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-2,3-dihydro-1,4-oxathiine-6-carboxamide
CID 20955024
1-[2-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)anilino]-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 39965923
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-6-methylpyridine-3-carboxamide
CID 17491605
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-cyanobenzoyl)amino]benzamide
CID 8873816
N-(1,3-benzodioxol-5-ylmethyl)-2-fluorobenzamide
CID 674890
2-(7-aminoheptanoylamino)-N-(1,3-benzodioxol-5-ylmethyl)benzamide
CID 119680351

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide?
The IUPAC name of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide (CID 4846053) is N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide is O=C(NCc1ccc2c(c1)OCO2)c1ccccc1NC(=O)C12CC3CC(CC(Cl)(C3)C1)C2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide?
The InChIKey is HWNMJHNXMXRGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O4/c27-26-11-17-7-18(12-26)10-25(9-17,14-26)24(31)29-20-4-2-1-3-19(20)23(30)28-13-16-5-6-21-22(8-16)33-15-32-21/h1-6,8,17-18H,7,9-15H2,(H,28,30)(H,29,31).
What are the key properties of N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide?
N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide has a molecular weight of 466.97 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-ylmethylcarbamoyl)phenyl]-3-chloroadamantane-1-carboxamide is sourced from PubChem (CID 4846053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).