(E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid

C12H24N2O2 — CID 103233776

IUPAC(E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid
SMILESCCN(CC)CCCC(C)N/C=C/C(=O)O
InChIInChI=1S/C12H24N2O2/c1-4-14(5-2)10-6-7-11(3)13-9-8-12(15)16/h8-9,11,13H,4-7,10H2,1-3H3,(H,15,16)/b9-8+
InChIKeyRVLVRVVDEPXSJS-CMDGGOBGSA-N
MW228.34 g/mol
LogP1.68
Rot. Bonds9

About (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid

(E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid (PubChem CID 103233776) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid
PubChem CID103233776
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Name(E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid
SMILESCCN(CC)CCCC(C)N/C=C/C(=O)O
InChIInChI=1S/C12H24N2O2/c1-4-14(5-2)10-6-7-11(3)13-9-8-12(15)16/h8-9,11,13H,4-7,10H2,1-3H3,(H,15,16)/b9-8+
InChIKeyRVLVRVVDEPXSJS-CMDGGOBGSA-N
XLogP1.68
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[5-(diethylamino)pentan-2-ylamino]-4-oxobut-2-enoic acid
CID 5368003
(E)-3-[4-(dimethylamino)butan-2-ylamino]prop-2-enoic acid
CID 103246575
N-[5-(diethylamino)pentan-2-yl]propanamide
CID 60707685
(E)-3-(pent-4-yn-2-ylamino)prop-2-enoic acid
CID 103266015
3-[5-(diethylamino)pentan-2-yl]-1-ethyl-1-methylurea
CID 116653954
N-[5-(diethylamino)pentan-2-yl]prop-2-enamide
CID 43616329
2-[5-(diethylamino)pentan-2-ylamino]-3-methylbutanoic acid
CID 103233778
4-[5-(diethylamino)pentan-2-ylamino]-2,3-dimethyl-4-oxobutanoic acid
CID 103496126
(2S)-2-amino-N-[5-(diethylamino)pentan-2-yl]propanamide
CID 61147751
N-[5-(diethylamino)pentan-2-yl]butanamide
CID 60707663
N-[5-(diethylamino)pentan-2-yl]-2-sulfanylpropanamide
CID 107020634
5-bromo-N-[5-(diethylamino)pentan-2-yl]pentanamide
CID 114014573

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid (CID 103233776) is (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid is CCN(CC)CCCC(C)N/C=C/C(=O)O.
What is the InChIKey of (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid?
The InChIKey is RVLVRVVDEPXSJS-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-4-14(5-2)10-6-7-11(3)13-9-8-12(15)16/h8-9,11,13H,4-7,10H2,1-3H3,(H,15,16)/b9-8+.
What are the key properties of (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid?
(E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid has a molecular weight of 228.34 g/mol, XLogP of 1.68, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(diethylamino)pentan-2-ylamino]prop-2-enoic acid is sourced from PubChem (CID 103233776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).