N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

C18H30N2O3 — CID 71989895

IUPACN-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESO=C(NCCCOCC1CCOCC1)N1CC2CC=CCC2C1
InChIInChI=1S/C18H30N2O3/c21-18(20-12-16-4-1-2-5-17(16)13-20)19-8-3-9-23-14-15-6-10-22-11-7-15/h1-2,15-17H,3-14H2,(H,19,21)
InChIKeyMUKSQMSRLYRSCK-UHFFFAOYSA-N
MW322.45 g/mol
LogP2.43
Rot. Bonds6

About N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide

N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (PubChem CID 71989895) has the molecular formula C18H30N2O3 and a molecular weight of 322.45 g/mol. Its IUPAC name is N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.

Molecular Properties

Compound NameN-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
PubChem CID71989895
Molecular FormulaC18H30N2O3
Molecular Weight322.45 g/mol
Exact Mass322.23
IUPAC NameN-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide
SMILESO=C(NCCCOCC1CCOCC1)N1CC2CC=CCC2C1
InChIInChI=1S/C18H30N2O3/c21-18(20-12-16-4-1-2-5-17(16)13-20)19-8-3-9-23-14-15-6-10-22-11-7-15/h1-2,15-17H,3-14H2,(H,19,21)
InChIKeyMUKSQMSRLYRSCK-UHFFFAOYSA-N
XLogP2.43
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3aR,6aR)-N-[3-(cyclopropylmethoxy)propyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 97223382
N-[3-(cyclopropylmethoxy)propyl]pyrrolidine-1-carboxamide
CID 52572173
N-[3-(oxolan-3-ylmethoxy)propyl]-1,3-dihydroisoindole-2-carboxamide
CID 75422050
4-[3-(oxan-4-ylmethoxy)propylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120673829
1-amino-N-[3-(oxan-4-ylmethoxy)propyl]cyclopentane-1-carboxamide;hydrochloride
CID 119332937
3-amino-N-[3-(oxan-4-ylmethoxy)propyl]benzamide
CID 119800018
3-amino-N-[3-(oxan-4-ylmethoxy)propyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119799999
1-amino-N-[3-(oxan-4-ylmethoxy)propyl]cyclohexane-1-carboxamide;hydrochloride
CID 119332945
4-[3-(oxan-4-ylmethoxy)propylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 122023417
cis-(1S,2R)-2-nitro-N-[3-(oxan-4-ylmethoxy)propyl]cyclopropane-1-carboxamide
CID 95635226
methyl 3-[[N'-methyl-N-[3-(oxan-4-ylmethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111644126
2-methyl-1-(4-morpholin-4-ylbutyl)-3-[3-(oxan-4-ylmethoxy)propyl]guanidine
CID 111644896

Frequently Asked Questions

What is the IUPAC name of N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The IUPAC name of N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide (CID 71989895) is N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide.
What is the SMILES notation for N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The canonical SMILES for N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is O=C(NCCCOCC1CCOCC1)N1CC2CC=CCC2C1.
What is the InChIKey of N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
The InChIKey is MUKSQMSRLYRSCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3/c21-18(20-12-16-4-1-2-5-17(16)13-20)19-8-3-9-23-14-15-6-10-22-11-7-15/h1-2,15-17H,3-14H2,(H,19,21).
What are the key properties of N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide?
N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide has a molecular weight of 322.45 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(oxan-4-ylmethoxy)propyl]-1,3,3a,4,7,7a-hexahydroisoindole-2-carboxamide is sourced from PubChem (CID 71989895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).