ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate

C20H26N2O2 — CID 177488280

IUPACethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate
SMILESCCOC(=O)N(CCC(NC(C)C)C1=C=CC=C1)c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-4-24-20(23)22(18-12-6-5-7-13-18)15-14-19(21-16(2)3)17-10-8-9-11-17/h5-10,12-13,16,19,21H,4,14-15H2,1-3H3
InChIKeyKNRRNDFIYTVBLX-UHFFFAOYSA-N
MW326.44 g/mol
LogP4.06
Rot. Bonds8

About ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate

ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate (PubChem CID 177488280) has the molecular formula C20H26N2O2 and a molecular weight of 326.44 g/mol. Its IUPAC name is ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate.

Molecular Properties

Compound Nameethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate
PubChem CID177488280
Molecular FormulaC20H26N2O2
Molecular Weight326.44 g/mol
Exact Mass326.20
IUPAC Nameethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate
SMILESCCOC(=O)N(CCC(NC(C)C)C1=C=CC=C1)c1ccccc1
InChIInChI=1S/C20H26N2O2/c1-4-24-20(23)22(18-12-6-5-7-13-18)15-14-19(21-16(2)3)17-10-8-9-11-17/h5-10,12-13,16,19,21H,4,14-15H2,1-3H3
InChIKeyKNRRNDFIYTVBLX-UHFFFAOYSA-N
XLogP4.06
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl N-(6-methylheptyl)-N-phenylcarbamate
CID 163979854
ethyl N-phenyl-N-(thiophen-2-ylmethyl)carbamate
CID 91149975
1-nitroethyl N-phenyl-N-propylcarbamate
CID 151642197
diethyl 2-[1-oxo-1-(N-phenylanilino)propan-2-yl]propanedioate
CID 135072806
ethyl 3-(N-(3-ethoxy-3-oxopropyl)anilino)-3-oxopropanoate
CID 146459338
ethyl 3-(N-ethoxycarbonylanilino)-2-methylbutanoate
CID 134521705
2-[N-[(1-ethoxy-1-oxopropan-2-yl)carbamoyl]anilino]acetic acid
CID 61499192
ethyl N-carbonochloridoyl-N-phenylcarbamate
CID 54098046
ethyl N-(2-aminoacetyl)-N-phenylcarbamate
CID 174322881
propan-2-yl N-(4-phenylphenyl)-N-propylcarbamoperoxoate
CID 87794047
(2S)-N-ethyl-2-[[(2R)-1-methoxypropan-2-yl]amino]-N-phenylpropanamide
CID 95286080
3-(N-(2-propan-2-yloxyacetyl)anilino)propanoic acid
CID 112602036

Frequently Asked Questions

What is the IUPAC name of ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate?
The IUPAC name of ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate (CID 177488280) is ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate.
What is the SMILES notation for ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate?
The canonical SMILES for ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate is CCOC(=O)N(CCC(NC(C)C)C1=C=CC=C1)c1ccccc1.
What is the InChIKey of ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate?
The InChIKey is KNRRNDFIYTVBLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O2/c1-4-24-20(23)22(18-12-6-5-7-13-18)15-14-19(21-16(2)3)17-10-8-9-11-17/h5-10,12-13,16,19,21H,4,14-15H2,1-3H3.
What are the key properties of ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate?
ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate has a molecular weight of 326.44 g/mol, XLogP of 4.06, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[3-cyclopenta-1,2,4-trien-1-yl-3-(propan-2-ylamino)propyl]-N-phenylcarbamate is sourced from PubChem (CID 177488280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).