propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate

C21H25NO2 — CID 15743132

IUPACpropan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate
SMILESCC(C)OC(=O)CC(/C=C/c1ccccc1)NCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-17(2)24-21(23)15-20(14-13-18-9-5-3-6-10-18)22-16-19-11-7-4-8-12-19/h3-14,17,20,22H,15-16H2,1-2H3/b14-13+
InChIKeyDAIHEHZGEVKMRJ-BUHFOSPRSA-N
MW323.44 g/mol
LogP4.20
Rot. Bonds8

About propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate

propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate (PubChem CID 15743132) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate
PubChem CID15743132
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namepropan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate
SMILESCC(C)OC(=O)CC(/C=C/c1ccccc1)NCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-17(2)24-21(23)15-20(14-13-18-9-5-3-6-10-18)22-16-19-11-7-4-8-12-19/h3-14,17,20,22H,15-16H2,1-2H3/b14-13+
InChIKeyDAIHEHZGEVKMRJ-BUHFOSPRSA-N
XLogP4.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(Phenylmethyl)-beta-alanine ethyl ester
CID 90196
Methyl 3-(N-benzylamino)propionate
CID 423871
ethyl N-(4-fluorobenzyl)-beta-alaninate
CID 16193427
3-(Benzylamino)-4-isopropoxy-4-oxobutanoic acid
CID 661704
Ethyl 5-(benzylamino)pentanoate hydrochloride
CID 6602878
Methyl 3-(benzylamino)-2-methylpropanoate
CID 97781
Ethyl 2-(benzylamino)-2-methylpent-4-enoate
CID 16759377
Isobutyric acid, 3-methyl-2-(4-phenyl-1,3-butadienyl)-4-piperidyl ester, hydrochloride, (E,E)-trans-2,3-trans-2,4-
CID 6433996
Ethyl N-(3-ethoxy-3-oxopropyl)-N-(2-phenylethyl)-beta-alaninate
CID 93901
(1R)-N-benzyl-1-phenylethanamine;(1S)-2,2-difluorocyclopropane-1-carboxylic acid
CID 162429099
(4S)-4-(benzylamino)-3,3-bis(prop-2-enyl)oxolan-2-one
CID 10869400
(3S,4S)-4-(benzylamino)-3-prop-2-enyloxolan-2-one
CID 11020724

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate?
The IUPAC name of propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate (CID 15743132) is propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate.
What is the SMILES notation for propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate?
The canonical SMILES for propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate is CC(C)OC(=O)CC(/C=C/c1ccccc1)NCc1ccccc1.
What is the InChIKey of propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate?
The InChIKey is DAIHEHZGEVKMRJ-BUHFOSPRSA-N. The full InChI is InChI=1S/C21H25NO2/c1-17(2)24-21(23)15-20(14-13-18-9-5-3-6-10-18)22-16-19-11-7-4-8-12-19/h3-14,17,20,22H,15-16H2,1-2H3/b14-13+.
What are the key properties of propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate?
propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate has a molecular weight of 323.44 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-(benzylamino)-5-phenylpent-4-enoate is sourced from PubChem (CID 15743132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).