(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide

C12H18ClN3O2 — CID 108854044

IUPAC(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCC1CCCO1)C(=O)NCCCCl
InChIInChI=1S/C12H18ClN3O2/c13-4-2-5-16-12(17)10(7-14)8-15-9-11-3-1-6-18-11/h8,11,15H,1-6,9H2,(H,16,17)/b10-8-
InChIKeyQUBUTWUVSXXJAG-NTMALXAHSA-N
MW271.75 g/mol
LogP0.91
Rot. Bonds7

About (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide

(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide (PubChem CID 108854044) has the molecular formula C12H18ClN3O2 and a molecular weight of 271.75 g/mol. Its IUPAC name is (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
PubChem CID108854044
Molecular FormulaC12H18ClN3O2
Molecular Weight271.75 g/mol
Exact Mass271.11
IUPAC Name(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCC1CCCO1)C(=O)NCCCCl
InChIInChI=1S/C12H18ClN3O2/c13-4-2-5-16-12(17)10(7-14)8-15-9-11-3-1-6-18-11/h8,11,15H,1-6,9H2,(H,16,17)/b10-8-
InChIKeyQUBUTWUVSXXJAG-NTMALXAHSA-N
XLogP0.91
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(2-methylpropyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108832867
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pentylamino)prop-2-enamide
CID 108839283
(Z)-2-cyano-3-(cyclopentylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839179
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
CID 108839483
(Z)-N-(3-chloropropyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
CID 108854107
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108818415
ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate
CID 108839492
(Z)-2-cyano-N-(3,4-dichlorophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821705
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108839275
(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821332
(Z)-2-cyano-N-(4-nitrophenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108852925
(Z)-3-(3-chloropropylamino)-2-cyano-N-cyclopentylprop-2-enamide
CID 108835499

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide (CID 108854044) is (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide is N#C/C(=C/NCC1CCCO1)C(=O)NCCCCl.
What is the InChIKey of (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide?
The InChIKey is QUBUTWUVSXXJAG-NTMALXAHSA-N. The full InChI is InChI=1S/C12H18ClN3O2/c13-4-2-5-16-12(17)10(7-14)8-15-9-11-3-1-6-18-11/h8,11,15H,1-6,9H2,(H,16,17)/b10-8-.
What are the key properties of (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide?
(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide has a molecular weight of 271.75 g/mol, XLogP of 0.91, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108854044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).