ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate

C25H33N3O2 — CID 145208610

IUPACethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate
SMILESCCNc1ccc([C@H](CC(=O)OCC)c2ccc(C)c(CC3=CC3)c2)c(C)c1NN
InChIInChI=1S/C25H33N3O2/c1-5-27-23-12-11-21(17(4)25(23)28-26)22(15-24(29)30-6-2)19-10-7-16(3)20(14-19)13-18-8-9-18/h7-8,10-12,14,22,27-28H,5-6,9,13,15,26H2,1-4H3/t22-/m1/s1
InChIKeyOMPFYTPFTSOCPN-JOCHJYFZSA-N
MW407.56 g/mol
LogP4.98
Rot. Bonds10

About ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate

ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate (PubChem CID 145208610) has the molecular formula C25H33N3O2 and a molecular weight of 407.56 g/mol. Its IUPAC name is ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate.

Molecular Properties

Compound Nameethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate
PubChem CID145208610
Molecular FormulaC25H33N3O2
Molecular Weight407.56 g/mol
Exact Mass407.26
IUPAC Nameethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate
SMILESCCNc1ccc([C@H](CC(=O)OCC)c2ccc(C)c(CC3=CC3)c2)c(C)c1NN
InChIInChI=1S/C25H33N3O2/c1-5-27-23-12-11-21(17(4)25(23)28-26)22(15-24(29)30-6-2)19-10-7-16(3)20(14-19)13-18-8-9-18/h7-8,10-12,14,22,27-28H,5-6,9,13,15,26H2,1-4H3/t22-/m1/s1
InChIKeyOMPFYTPFTSOCPN-JOCHJYFZSA-N
XLogP4.98
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 142605309
CID 142605309
ethyl (3R)-3-[3-(hydroxymethyl)-4-methylphenyl]-3-[2-methyl-4-(methylamino)-3-(2-methylhydrazinyl)phenyl]propanoate
CID 163639673
ethyl 3-[3-amino-2-methyl-4-(methylamino)phenyl]-3-[3-(chloromethyl)-4-fluorophenyl]propanoate
CID 155178977
ethyl (3R)-3-[3-amino-4-[amino(methyl)amino]-2-methylphenyl]-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 155178960
ethyl 3-[3-amino-4-[[(3R)-4-hydroxy-3-methylbutyl]amino]-2-methylphenyl]-3-[3-[(2,2-dioxo-6-phenylmethoxy-4H-oxathiazin-3-yl)methyl]-4-methylphenyl]propanoate
CID 166061861
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[1-(cyclopropanecarboximidoyl)-2-imino-3-methyl-4-pyridinyl]propanoate
CID 146413336
ethyl 3-(3-ethyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 146372225
ethyl 3-[3-amino-4-[amino(ethyl)amino]-2-methylphenyl]-3-(3,4-dimethylphenyl)propanoate
CID 142376286
ethyl 3-(3-cyclopropyl-8-methyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 146372434
ethyl 3-[3-(chloromethyl)-4-methylphenyl]-3-[3-diazenyl-5-methyl-4-(methylamino)phenyl]propanoate
CID 123482486
methyl (3R)-3-(1,4-dimethylbenzotriazol-5-yl)-3-(3-ethyl-4-methylphenyl)propanoate
CID 135163487
ethyl 3-(7-methoxy-1,4-dimethylbenzotriazol-5-yl)-3-[4-methyl-3-(methylaminomethyl)phenyl]propanoate
CID 118170836

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate?
The IUPAC name of ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate (CID 145208610) is ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate.
What is the SMILES notation for ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate?
The canonical SMILES for ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate is CCNc1ccc([C@H](CC(=O)OCC)c2ccc(C)c(CC3=CC3)c2)c(C)c1NN.
What is the InChIKey of ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate?
The InChIKey is OMPFYTPFTSOCPN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H33N3O2/c1-5-27-23-12-11-21(17(4)25(23)28-26)22(15-24(29)30-6-2)19-10-7-16(3)20(14-19)13-18-8-9-18/h7-8,10-12,14,22,27-28H,5-6,9,13,15,26H2,1-4H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate?
ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate has a molecular weight of 407.56 g/mol, XLogP of 4.98, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-[3-(cyclopropen-1-ylmethyl)-4-methylphenyl]-3-[4-(ethylamino)-3-hydrazinyl-2-methylphenyl]propanoate is sourced from PubChem (CID 145208610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).