(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide

C18H23N3O2 — CID 108839483

IUPAC(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C18H23N3O2/c19-12-16(18(22)21-14-17-9-5-11-23-17)13-20-10-4-8-15-6-2-1-3-7-15/h1-3,6-7,13,17,20H,4-5,8-11,14H2,(H,21,22)/b16-13-
InChIKeyWNNIRRSAOCODCS-SSZFMOIBSA-N
MW313.40 g/mol
LogP1.91
Rot. Bonds8

About (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide

(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide (PubChem CID 108839483) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
PubChem CID108839483
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide
SMILESN#C/C(=C/NCCCc1ccccc1)C(=O)NCC1CCCO1
InChIInChI=1S/C18H23N3O2/c19-12-16(18(22)21-14-17-9-5-11-23-17)13-20-10-4-8-15-6-2-1-3-7-15/h1-3,6-7,13,17,20H,4-5,8-11,14H2,(H,21,22)/b16-13-
InChIKeyWNNIRRSAOCODCS-SSZFMOIBSA-N
XLogP1.91
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(oxolan-2-ylmethyl)-3-(pentylamino)prop-2-enamide
CID 108839283
(Z)-2-cyano-N-[[(2R)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 2369962
(Z)-3-(4-anilinoanilino)-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839316
(Z)-2-cyano-3-(dibenzylamino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839300
ethyl N-[2-[[(Z)-2-cyano-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-enyl]amino]ethyl]carbamate
CID 108839492
(Z)-N-(3-chloropropyl)-2-cyano-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108854044
(2E,4E)-2-cyano-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylpenta-2,4-dienamide
CID 1350623
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108839275
(Z)-2-cyano-3-(4-fluoroanilino)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 108839223
(Z)-2-cyano-N-(2-methylphenyl)-3-(oxolan-2-ylmethylamino)prop-2-enamide
CID 108821332
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-[2-(trifluoromethyl)anilino]prop-2-enamide
CID 108839145
2-cyano-3-[4-[2-oxo-2-(oxolan-2-ylmethylamino)ethoxy]phenyl]-N-(2-phenylethyl)prop-2-enamide
CID 3140809

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide (CID 108839483) is (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide is N#C/C(=C/NCCCc1ccccc1)C(=O)NCC1CCCO1.
What is the InChIKey of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide?
The InChIKey is WNNIRRSAOCODCS-SSZFMOIBSA-N. The full InChI is InChI=1S/C18H23N3O2/c19-12-16(18(22)21-14-17-9-5-11-23-17)13-20-10-4-8-15-6-2-1-3-7-15/h1-3,6-7,13,17,20H,4-5,8-11,14H2,(H,21,22)/b16-13-.
What are the key properties of (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide?
(Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide has a molecular weight of 313.40 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(oxolan-2-ylmethyl)-3-(3-phenylpropylamino)prop-2-enamide is sourced from PubChem (CID 108839483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).