(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide

C18H24FN3O2 — CID 108837153

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCc1ccccc1F
InChIInChI=1S/C18H24FN3O2/c1-2-3-10-24-11-6-9-22-18(23)16(12-20)14-21-13-15-7-4-5-8-17(15)19/h4-5,7-8,14,21H,2-3,6,9-11,13H2,1H3,(H,22,23)/b16-14-
InChIKeyPJKRNGPXHOFCSF-PEZBUJJGSA-N
MW333.41 g/mol
LogP2.65
Rot. Bonds11

About (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide

(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide (PubChem CID 108837153) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide
PubChem CID108837153
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCc1ccccc1F
InChIInChI=1S/C18H24FN3O2/c1-2-3-10-24-11-6-9-22-18(23)16(12-20)14-21-13-15-7-4-5-8-17(15)19/h4-5,7-8,14,21H,2-3,6,9-11,13H2,1H3,(H,22,23)/b16-14-
InChIKeyPJKRNGPXHOFCSF-PEZBUJJGSA-N
XLogP2.65
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.65
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)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836959
(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108837020
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837219
(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
CID 108837222
2-[[(Z)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enoyl]amino]acetic acid
CID 108844185
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-ethyl-6-methylanilino)prop-2-enamide
CID 108836982
(Z)-N-(3-chloropropyl)-2-cyano-3-[2-(2-fluorophenyl)ethylamino]prop-2-enamide
CID 108854320
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(1H-indol-3-yl)ethylamino]prop-2-enamide
CID 108837168
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
(Z)-3-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide (CID 108837153) is (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\NCc1ccccc1F.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide?
The InChIKey is PJKRNGPXHOFCSF-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H24FN3O2/c1-2-3-10-24-11-6-9-22-18(23)16(12-20)14-21-13-15-7-4-5-8-17(15)19/h4-5,7-8,14,21H,2-3,6,9-11,13H2,1H3,(H,22,23)/b16-14-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide has a molecular weight of 333.41 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide is sourced from PubChem (CID 108837153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).