3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate

C20H27N3O4 — CID 59397310

IUPAC3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
SMILESCCN(C(=O)OCCCOC)c1ccc2c(c1)C(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C20H27N3O4/c1-3-23(20(24)27-9-4-8-25-2)17-5-6-19-18(12-17)15(7-10-26-19)11-16-13-21-14-22-16/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,21,22)
InChIKeyAAHNTEIRCSMTQD-UHFFFAOYSA-N
MW373.45 g/mol
LogP3.52
Rot. Bonds8

About 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate

3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate (PubChem CID 59397310) has the molecular formula C20H27N3O4 and a molecular weight of 373.45 g/mol. Its IUPAC name is 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate.

Molecular Properties

Compound Name3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
PubChem CID59397310
Molecular FormulaC20H27N3O4
Molecular Weight373.45 g/mol
Exact Mass373.20
IUPAC Name3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
SMILESCCN(C(=O)OCCCOC)c1ccc2c(c1)C(Cc1cnc[nH]1)CCO2
InChIInChI=1S/C20H27N3O4/c1-3-23(20(24)27-9-4-8-25-2)17-5-6-19-18(12-17)15(7-10-26-19)11-16-13-21-14-22-16/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,21,22)
InChIKeyAAHNTEIRCSMTQD-UHFFFAOYSA-N
XLogP3.52
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-N-propylacetamide
CID 59397394
methyl N-(cyclopropylmethyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate
CID 59397399
N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]pyridine-3-carboxamide
CID 59397409
3-cyano-1-ethyl-1-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-2-methylguanidine
CID 89046376
2-methoxyethyl N-ethyl-N-[8-[1-(1H-imidazol-5-yl)ethyl]naphthalen-2-yl]carbamate
CID 25158772
(2-methylpyrimidin-5-yl)methyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-2,3-dihydro-1,4-benzoxazin-6-yl]carbamate
CID 59661951
N-[4-(4,5-dihydro-1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]-N-ethylpyridine-4-carboxamide
CID 71080204
1-(4-fluorophenyl)-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]methanesulfonamide
CID 59397286
methyl N-ethyl-N-[1-(1H-imidazol-5-ylmethyl)-2,3-dihydroindol-6-yl]carbamate
CID 59468790
N-[(1S,1aS,7bS)-1-(1H-imidazol-5-yl)-1,1a,2,7b-tetrahydrocyclopropa[c]chromen-6-yl]-N-ethylpropanamide
CID 58373645
2-[6-(dimethylamino)-3,4-dihydro-2H-chromen-4-yl]acetamide
CID 70287298
N-ethyl-N-[4-(1H-imidazol-5-ylmethylidene)-2,3-dihydrochromen-6-yl]-2-methoxyacetamide
CID 74427165

Frequently Asked Questions

What is the IUPAC name of 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate?
The IUPAC name of 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate (CID 59397310) is 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate.
What is the SMILES notation for 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate?
The canonical SMILES for 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate is CCN(C(=O)OCCCOC)c1ccc2c(c1)C(Cc1cnc[nH]1)CCO2.
What is the InChIKey of 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate?
The InChIKey is AAHNTEIRCSMTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O4/c1-3-23(20(24)27-9-4-8-25-2)17-5-6-19-18(12-17)15(7-10-26-19)11-16-13-21-14-22-16/h5-6,12-15H,3-4,7-11H2,1-2H3,(H,21,22).
What are the key properties of 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate?
3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate has a molecular weight of 373.45 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxypropyl N-ethyl-N-[4-(1H-imidazol-5-ylmethyl)-3,4-dihydro-2H-chromen-6-yl]carbamate is sourced from PubChem (CID 59397310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).