[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

C26H25N5O4 — CID 41215201

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C26H25N5O4/c1-19(2)30(17-20-10-5-3-6-11-20)24(32)18-35-26(33)23(16-22-14-9-15-34-22)31-25(27-28-29-31)21-12-7-4-8-13-21/h3-16,19H,17-18H2,1-2H3/b23-16-
InChIKeyJNTUROSWNBAKCM-KQWNVCNZSA-N
MW471.52 g/mol
LogP3.91
Rot. Bonds9

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (PubChem CID 41215201) has the molecular formula C26H25N5O4 and a molecular weight of 471.52 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
PubChem CID41215201
Molecular FormulaC26H25N5O4
Molecular Weight471.52 g/mol
Exact Mass471.19
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1
InChIInChI=1S/C26H25N5O4/c1-19(2)30(17-20-10-5-3-6-11-20)24(32)18-35-26(33)23(16-22-14-9-15-34-22)31-25(27-28-29-31)21-12-7-4-8-13-21/h3-16,19H,17-18H2,1-2H3/b23-16-
InChIKeyJNTUROSWNBAKCM-KQWNVCNZSA-N
XLogP3.91
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.52
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2-amino-2-oxoethyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769582
(3-chlorophenyl)methyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7769583
(4-phenylphenyl) (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18279113
propan-2-yl 3-[[(E)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoyl]amino]propanoate
CID 134037138
[2-oxo-2-[3-(trifluoromethyl)phenyl]ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 41215853
naphthalen-1-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 18269696
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] 3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 3510415
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 55310805
(Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7363985
imidazo[1,2-a]pyridin-2-ylmethyl (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 7250549
ethyl (Z)-3-(4-fluorophenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate
CID 134094907
(Z)-3-(furan-2-yl)-N-(2-methoxyphenyl)-2-(5-phenyltetrazol-1-yl)prop-2-enamide
CID 24661286

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate (CID 41215201) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)/C(=C/c1ccco1)n1nnnc1-c1ccccc1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
The InChIKey is JNTUROSWNBAKCM-KQWNVCNZSA-N. The full InChI is InChI=1S/C26H25N5O4/c1-19(2)30(17-20-10-5-3-6-11-20)24(32)18-35-26(33)23(16-22-14-9-15-34-22)31-25(27-28-29-31)21-12-7-4-8-13-21/h3-16,19H,17-18H2,1-2H3/b23-16-.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate has a molecular weight of 471.52 g/mol, XLogP of 3.91, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] (Z)-3-(furan-2-yl)-2-(5-phenyltetrazol-1-yl)prop-2-enoate is sourced from PubChem (CID 41215201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).