(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid

C16H20N2O2 — CID 80633554

IUPAC(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N(CC2CC2)CC2CC2)nc1
InChIInChI=1S/C16H20N2O2/c19-16(20)8-6-12-5-7-15(17-9-12)18(10-13-1-2-13)11-14-3-4-14/h5-9,13-14H,1-4,10-11H2,(H,19,20)/b8-6+
InChIKeyDOEHOBCDBYCEPM-SOFGYWHQSA-N
MW272.35 g/mol
LogP2.81
Rot. Bonds7

About (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid

(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid (PubChem CID 80633554) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
PubChem CID80633554
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(N(CC2CC2)CC2CC2)nc1
InChIInChI=1S/C16H20N2O2/c19-16(20)8-6-12-5-7-15(17-9-12)18(10-13-1-2-13)11-14-3-4-14/h5-9,13-14H,1-4,10-11H2,(H,19,20)/b8-6+
InChIKeyDOEHOBCDBYCEPM-SOFGYWHQSA-N
XLogP2.81
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[bis(cyclopropylmethyl)amino]phenyl]prop-2-enoic acid
CID 77022676
(E)-3-[6-[bis(prop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633168
(E)-3-[6-[cyclopropyl(methyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633919
3-[6-[methyl(piperidin-4-yl)amino]-3-pyridinyl]prop-2-enoic acid;dihydrochloride
CID 68962297
(E)-3-[6-[ethyl(2-methylprop-2-enyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633096
3-[4-[[bis(cyclopropylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 77022662
(E)-3-[6-[methyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633616
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
(Z)-3-(6-amino-3-pyridinyl)prop-2-enoic acid
CID 95473874
(E)-3-[6-[[(3R)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-pyridinyl]prop-2-enoic acid
CID 68965880
(E)-3-[6-[2-cyanoethyl(2-methylpropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633403
(E)-3-[6-[methyl(3,3,3-trifluoropropyl)amino]-3-pyridinyl]prop-2-enoic acid
CID 80633336

Frequently Asked Questions

What is the IUPAC name of (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid (CID 80633554) is (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(N(CC2CC2)CC2CC2)nc1.
What is the InChIKey of (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid?
The InChIKey is DOEHOBCDBYCEPM-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H20N2O2/c19-16(20)8-6-12-5-7-15(17-9-12)18(10-13-1-2-13)11-14-3-4-14/h5-9,13-14H,1-4,10-11H2,(H,19,20)/b8-6+.
What are the key properties of (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid?
(E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid has a molecular weight of 272.35 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[bis(cyclopropylmethyl)amino]-3-pyridinyl]prop-2-enoic acid is sourced from PubChem (CID 80633554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).