N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide

C18H21N3O2 — CID 58373645

IUPACN-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide
SMILESCCC(=O)N(CC)c1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H]1c1cnc[nH]1
InChIInChI=1S/C18H21N3O2/c1-3-16(22)21(4-2)11-5-6-15-12(7-11)17-13(9-23-15)18(17)14-8-19-10-20-14/h5-8,10,13,17-18H,3-4,9H2,1-2H3,(H,19,20)/t13-,17+,18-/m0/s1
InChIKeyVXCKYOIIIIKRRF-VHSSKADRSA-N
MW311.39 g/mol
LogP3.06
Rot. Bonds4

About N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide

N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide (PubChem CID 58373645) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide.

Molecular Properties

Compound NameN-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide
PubChem CID58373645
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC NameN-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide
SMILESCCC(=O)N(CC)c1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H]1c1cnc[nH]1
InChIInChI=1S/C18H21N3O2/c1-3-16(22)21(4-2)11-5-6-15-12(7-11)17-13(9-23-15)18(17)14-8-19-10-20-14/h5-8,10,13,17-18H,3-4,9H2,1-2H3,(H,19,20)/t13-,17+,18-/m0/s1
InChIKeyVXCKYOIIIIKRRF-VHSSKADRSA-N
XLogP3.06
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-[1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine
CID 75162588
5-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]pyrimidine
CID 46176396
N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide
CID 59397409
N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-N-propylacetamide
CID 59397394
3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine
CID 89046376
3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 59397310
[4-[(1aS,7bS)-6-[(2-methoxyacetyl)-methylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-1-yl]imidazol-1-yl]thallium
CID 143939133
N-ethyl-N-[4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-2-methoxyacetamide
CID 74427165
methyl N-(cyclopropylmethyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 59397399
3-amino-N-(1,3-benzodioxol-5-yl)-N-ethylpropanamide
CID 28795490
N-[4-(4,5-dihydro-1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-N-ethylpyridine-4-carboxamide
CID 71080204
(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59661951

Frequently Asked Questions

What is the IUPAC name of N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide?
The IUPAC name of N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide (CID 58373645) is N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide.
What is the SMILES notation for N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide?
The canonical SMILES for N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide is CCC(=O)N(CC)c1ccc2c(c1)[C@@H]1[C@H](CO2)[C@H]1c1cnc[nH]1.
What is the InChIKey of N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide?
The InChIKey is VXCKYOIIIIKRRF-VHSSKADRSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-3-16(22)21(4-2)11-5-6-15-12(7-11)17-13(9-23-15)18(17)14-8-19-10-20-14/h5-8,10,13,17-18H,3-4,9H2,1-2H3,(H,19,20)/t13-,17+,18-/m0/s1.
What are the key properties of N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide?
N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide has a molecular weight of 311.39 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide is sourced from PubChem (CID 58373645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).