N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide

C19H22ClNO3 — CID 39820071

IUPACN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22ClNO3/c20-14-6-16-17(24-2-1-23-16)7-15(14)21-18(22)19-8-11-3-12(9-19)5-13(4-11)10-19/h6-7,11-13H,1-5,8-10H2,(H,21,22)
InChIKeyDNHZPLICQODNLO-UHFFFAOYSA-N
MW347.84 g/mol
LogP4.27
Rot. Bonds2

About N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide

N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide (PubChem CID 39820071) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide
PubChem CID39820071
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC NameN-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide
SMILESO=C(Nc1cc2c(cc1Cl)OCCO2)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C19H22ClNO3/c20-14-6-16-17(24-2-1-23-16)7-15(14)21-18(22)19-8-11-3-12(9-19)5-13(4-11)10-19/h6-7,11-13H,1-5,8-10H2,(H,21,22)
InChIKeyDNHZPLICQODNLO-UHFFFAOYSA-N
XLogP4.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)adamantane-1-carboxamide
CID 2862065
N-(2-chloro-4-iodophenyl)adamantane-1-carboxamide
CID 107606816
3-(adamantane-1-carbonylamino)-4-chlorobenzoic acid
CID 23888644
N-(2-chloro-4-nitrophenyl)adamantane-1-carboxamide
CID 4576199
2-amino-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetamide;hydrochloride
CID 119275630
N-(2-bromo-5-chlorophenyl)adamantane-1-carboxamide
CID 81261991
N-(3-amino-4-chlorophenyl)adamantane-1-carboxamide
CID 16772902
5-bromo-N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)thiophene-3-carboxamide
CID 39821287
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-methylpiperidine-3-carboxamide;hydrochloride
CID 119944066
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]adamantane-1-carboxamide
CID 7462613
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine-3-carboxamide;hydrochloride
CID 119697727
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)morpholine-4-carboxamide
CID 47201238

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide?
The IUPAC name of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide (CID 39820071) is N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide.
What is the SMILES notation for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide?
The canonical SMILES for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide is O=C(Nc1cc2c(cc1Cl)OCCO2)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide?
The InChIKey is DNHZPLICQODNLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNO3/c20-14-6-16-17(24-2-1-23-16)7-15(14)21-18(22)19-8-11-3-12(9-19)5-13(4-11)10-19/h6-7,11-13H,1-5,8-10H2,(H,21,22).
What are the key properties of N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide?
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide has a molecular weight of 347.84 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)adamantane-1-carboxamide is sourced from PubChem (CID 39820071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).