(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide

C18H24ClN3O2 — CID 108837222

IUPAC(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCc1cccc(Cl)c1
InChIInChI=1S/C18H24ClN3O2/c1-2-3-9-24-10-5-8-22-18(23)16(12-20)14-21-13-15-6-4-7-17(19)11-15/h4,6-7,11,14,21H,2-3,5,8-10,13H2,1H3,(H,22,23)/b16-14-
InChIKeyPQEJIVGGLONTFG-PEZBUJJGSA-N
MW349.86 g/mol
LogP3.16
Rot. Bonds11

About (Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide

(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide (PubChem CID 108837222) has the molecular formula C18H24ClN3O2 and a molecular weight of 349.86 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
PubChem CID108837222
Molecular FormulaC18H24ClN3O2
Molecular Weight349.86 g/mol
Exact Mass349.16
IUPAC Name(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCc1cccc(Cl)c1
InChIInChI=1S/C18H24ClN3O2/c1-2-3-9-24-10-5-8-22-18(23)16(12-20)14-21-13-15-6-4-7-17(19)11-15/h4,6-7,11,14,21H,2-3,5,8-10,13H2,1H3,(H,22,23)/b16-14-
InChIKeyPQEJIVGGLONTFG-PEZBUJJGSA-N
XLogP3.16
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.86
LogP ≤ 53.16
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)-N-(3-butoxypropyl)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enamide
CID 108837219
(Z)-3-[(3-chlorophenyl)methylamino]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836849
(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-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108833876
(Z)-N-(3-butoxypropyl)-3-(5-chloro-2-hydroxyanilino)-2-cyanoprop-2-enamide
CID 108837029
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108837153
1-(3-butoxypropyl)-3-[(3-chlorophenyl)methyl]urea
CID 108898647
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
methyl 3-[[(Z)-3-(3-butoxypropylamino)-2-cyano-3-oxoprop-1-enyl]amino]benzoate
CID 108837213
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
6-[[(Z)-2-cyano-3-[(3-methylphenyl)methylamino]prop-2-enoyl]amino]hexanoic acid
CID 108845370

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide (CID 108837222) is (Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\NCc1cccc(Cl)c1.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
The InChIKey is PQEJIVGGLONTFG-PEZBUJJGSA-N. The full InChI is InChI=1S/C18H24ClN3O2/c1-2-3-9-24-10-5-8-22-18(23)16(12-20)14-21-13-15-6-4-7-17(19)11-15/h4,6-7,11,14,21H,2-3,5,8-10,13H2,1H3,(H,22,23)/b16-14-.
What are the key properties of (Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide?
(Z)-N-(3-butoxypropyl)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide has a molecular weight of 349.86 g/mol, XLogP of 3.16, 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)-3-[(3-chlorophenyl)methylamino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108837222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).