(3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate

C23H34N2O5 — CID 143444042

IUPAC(3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate
SMILESC=C/C(=C\C=C/C)CC.CC(Cc1ccc(O)cc1)NC(=O)CNC=O.COC=O
InChIInChI=1S/C12H16N2O3.C9H14.C2H4O2/c1-9(14-12(17)7-13-8-15)6-10-2-4-11(16)5-3-10;1-4-7-8-9(5-2)6-3;1-4-2-3/h2-5,8-9,16H,6-7H2,1H3,(H,13,15)(H,14,17);4-5,7-8H,2,6H2,1,3H3;2H,1H3/b;7-4-,9-8+;
InChIKeyUENJLCWVPZBUID-MOSSHJLKSA-N
MW418.53 g/mol
LogP3.06
Rot. Bonds10

About (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate

(3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate (PubChem CID 143444042) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate.

Molecular Properties

Compound Name(3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate
PubChem CID143444042
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Name(3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate
SMILESC=C/C(=C\C=C/C)CC.CC(Cc1ccc(O)cc1)NC(=O)CNC=O.COC=O
InChIInChI=1S/C12H16N2O3.C9H14.C2H4O2/c1-9(14-12(17)7-13-8-15)6-10-2-4-11(16)5-3-10;1-4-7-8-9(5-2)6-3;1-4-2-3/h2-5,8-9,16H,6-7H2,1H3,(H,13,15)(H,14,17);4-5,7-8H,2,6H2,1,3H3;2H,1H3/b;7-4-,9-8+;
InChIKeyUENJLCWVPZBUID-MOSSHJLKSA-N
XLogP3.06
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;N-[1-(4-hydroxyphenyl)propan-2-yl]propanamide
CID 143996671
N-ethylethanamine;[4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylpropanoate;2-formamido-N-(1-phenylpropan-2-yl)acetamide
CID 171804766
[(2S)-1-(4-hydroxyphenyl)propan-2-yl]carbamic acid
CID 124508416
N-(1-phenylpropan-2-yl)-2-(prop-2-enylamino)acetamide
CID 79278946
N-[(2S)-1-phenylpropan-2-yl]propanamide
CID 102304952
1-[(2S)-1-(4-hydroxyphenyl)propan-2-yl]-3-(2-methoxyethyl)urea
CID 94197717
propyl (2S)-2-formamido-3-(4-hydroxyphenyl)propanoate
CID 14214037
N-[1-(4-hydroxyphenyl)propan-2-yl]-6-methylsulfanyldecanamide
CID 170392078
[[(1Z,3Z)-4-ethylhexa-1,3,5-trienyl]amino]methyl 2-methylpropanoate
CID 90051620
1-(3,5-dihydroxyphenyl)-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethanone;hydrobromide
CID 3014195
4-[2-(1-methoxypropan-2-ylamino)propyl]phenol
CID 81344807
2-[(2-formamidoacetyl)amino]-3-phenylpropanoic acid
CID 86010429

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate?
The IUPAC name of (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate (CID 143444042) is (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate.
What is the SMILES notation for (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate?
The canonical SMILES for (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate is C=C/C(=C\C=C/C)CC.CC(Cc1ccc(O)cc1)NC(=O)CNC=O.COC=O.
What is the InChIKey of (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate?
The InChIKey is UENJLCWVPZBUID-MOSSHJLKSA-N. The full InChI is InChI=1S/C12H16N2O3.C9H14.C2H4O2/c1-9(14-12(17)7-13-8-15)6-10-2-4-11(16)5-3-10;1-4-7-8-9(5-2)6-3;1-4-2-3/h2-5,8-9,16H,6-7H2,1H3,(H,13,15)(H,14,17);4-5,7-8H,2,6H2,1,3H3;2H,1H3/b;7-4-,9-8+;.
What are the key properties of (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate?
(3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate has a molecular weight of 418.53 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-3-ethylhepta-1,3,5-triene;2-formamido-N-[1-(4-hydroxyphenyl)propan-2-yl]acetamide;methyl formate is sourced from PubChem (CID 143444042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).