N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide

C28H44N2O5 — CID 10141114

IUPACN-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide
SMILESCCN(CC)CCN(CC1OC2OC(C)(C)OC2C1OCc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C28H44N2O5/c1-5-29(6-2)17-18-30(26(31)22-15-11-8-12-16-22)19-23-24(32-20-21-13-9-7-10-14-21)25-27(33-23)35-28(3,4)34-25/h7,9-10,13-14,22-25,27H,5-6,8,11-12,15-20H2,1-4H3
InChIKeyUXLRGBPKALTGRR-UHFFFAOYSA-N
MW488.67 g/mol
LogP4.20
Rot. Bonds11

About N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide

N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide (PubChem CID 10141114) has the molecular formula C28H44N2O5 and a molecular weight of 488.67 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide
PubChem CID10141114
Molecular FormulaC28H44N2O5
Molecular Weight488.67 g/mol
Exact Mass488.33
IUPAC NameN-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide
SMILESCCN(CC)CCN(CC1OC2OC(C)(C)OC2C1OCc1ccccc1)C(=O)C1CCCCC1
InChIInChI=1S/C28H44N2O5/c1-5-29(6-2)17-18-30(26(31)22-15-11-8-12-16-22)19-23-24(32-20-21-13-9-7-10-14-21)25-27(33-23)35-28(3,4)34-25/h7,9-10,13-14,22-25,27H,5-6,8,11-12,15-20H2,1-4H3
InChIKeyUXLRGBPKALTGRR-UHFFFAOYSA-N
XLogP4.20
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.67
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-[[2-[(3aR,4S,6R,6aS)-2,2-dimethyl-4-[[2-(phenylmethoxycarbonylamino)ethylamino]methyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]acetyl]amino]propan-2-yl] acetate
CID 46888140
(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-6-benzyloxy-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-9-benzyl-6-isopropyl-3-methyl-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 71574222
(3S,6S,9S,13S)-13-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-6-[(2S)-butan-2-yl]-9-methyl-3-(phenylmethoxymethyl)-1,4,7,10-tetrazacyclotridecane-2,5,8,11-tetrone
CID 71719179
(E)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-N,N-diethylprop-2-enamide
CID 134944875
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 11261850
benzyl (2R,3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 90661902
benzyl (3R,3aR,6aS)-2-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 368617
Benzyl 3-(benzyloxy)-2-methoxyhexahydro-4H-furo[3,2-b]pyrrole-4-carboxylate
CID 457975
[(3aR,5R,6R,6aR)-6-benzoyloxy-2,2-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methyl benzoate
CID 11785523
N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]-N-(3-methoxypropyl)cyclohexanecarboxamide
CID 10139550
N-[[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl]-N-[2-(diethylamino)ethyl]cyclohexanecarboxamide
CID 12143996
2-(diethylamino)-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]acetamide
CID 22670346

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide (CID 10141114) is N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide is CCN(CC)CCN(CC1OC2OC(C)(C)OC2C1OCc1ccccc1)C(=O)C1CCCCC1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide?
The InChIKey is UXLRGBPKALTGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O5/c1-5-29(6-2)17-18-30(26(31)22-15-11-8-12-16-22)19-23-24(32-20-21-13-9-7-10-14-21)25-27(33-23)35-28(3,4)34-25/h7,9-10,13-14,22-25,27H,5-6,8,11-12,15-20H2,1-4H3.
What are the key properties of N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide?
N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide has a molecular weight of 488.67 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-N-[(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl]cyclohexanecarboxamide is sourced from PubChem (CID 10141114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).