(E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide

C16H19N3O2 — CID 167900150

IUPAC(E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide
SMILESCc1cnccc1/C=C/C(=O)NC1CN(C(=O)C2CC2)C1
InChIInChI=1S/C16H19N3O2/c1-11-8-17-7-6-12(11)4-5-15(20)18-14-9-19(10-14)16(21)13-2-3-13/h4-8,13-14H,2-3,9-10H2,1H3,(H,18,20)/b5-4+
InChIKeyXPTYHXLVORGKKE-SNAWJCMRSA-N
MW285.35 g/mol
LogP1.14
Rot. Bonds4

About (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide

(E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide (PubChem CID 167900150) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide
PubChem CID167900150
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name(E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide
SMILESCc1cnccc1/C=C/C(=O)NC1CN(C(=O)C2CC2)C1
InChIInChI=1S/C16H19N3O2/c1-11-8-17-7-6-12(11)4-5-15(20)18-14-9-19(10-14)16(21)13-2-3-13/h4-8,13-14H,2-3,9-10H2,1H3,(H,18,20)/b5-4+
InChIKeyXPTYHXLVORGKKE-SNAWJCMRSA-N
XLogP1.14
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 51.14
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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Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide (CID 167900150) is (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide is Cc1cnccc1/C=C/C(=O)NC1CN(C(=O)C2CC2)C1.
What is the InChIKey of (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide?
The InChIKey is XPTYHXLVORGKKE-SNAWJCMRSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-8-17-7-6-12(11)4-5-15(20)18-14-9-19(10-14)16(21)13-2-3-13/h4-8,13-14H,2-3,9-10H2,1H3,(H,18,20)/b5-4+.
What are the key properties of (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide?
(E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide has a molecular weight of 285.35 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(cyclopropanecarbonyl)azetidin-3-yl]-3-(3-methyl-4-pyridinyl)prop-2-enamide is sourced from PubChem (CID 167900150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).