(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide

C18H25N3O2 — CID 108836959

IUPAC(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCc1ccccc1
InChIInChI=1S/C18H25N3O2/c1-2-3-11-23-12-7-10-21-18(22)17(13-19)15-20-14-16-8-5-4-6-9-16/h4-6,8-9,15,20H,2-3,7,10-12,14H2,1H3,(H,21,22)/b17-15-
InChIKeyMQTZIDZTUQTDKL-ICFOKQHNSA-N
MW315.42 g/mol
LogP2.51
Rot. Bonds11

About (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide

(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (PubChem CID 108836959) has the molecular formula C18H25N3O2 and a molecular weight of 315.42 g/mol. Its IUPAC name is (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
PubChem CID108836959
Molecular FormulaC18H25N3O2
Molecular Weight315.42 g/mol
Exact Mass315.19
IUPAC Name(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCc1ccccc1
InChIInChI=1S/C18H25N3O2/c1-2-3-11-23-12-7-10-21-18(22)17(13-19)15-20-14-16-8-5-4-6-9-16/h4-6,8-9,15,20H,2-3,7,10-12,14H2,1H3,(H,21,22)/b17-15-
InChIKeyMQTZIDZTUQTDKL-ICFOKQHNSA-N
XLogP2.51
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.42
LogP ≤ 52.51
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-(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
(Z)-N-(3-butoxypropyl)-2-cyano-3-[(2-fluorophenyl)methylamino]prop-2-enamide
CID 108837153
3-(benzylamino)-2-cyano-N-ethylprop-2-enamide
CID 71410822
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
(Z)-3-(N-benzylanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108837106
(Z)-N-butyl-2-cyano-3-[(3-methoxyphenyl)methylamino]prop-2-enamide
CID 108833876
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methoxyanilino)prop-2-enamide
CID 108836902
(Z)-2-cyano-3-[(4-methoxyphenyl)methylamino]-N-(2-phenylethyl)prop-2-enamide
CID 108835102
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide (CID 108836959) is (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\NCc1ccccc1.
What is the InChIKey of (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
The InChIKey is MQTZIDZTUQTDKL-ICFOKQHNSA-N. The full InChI is InChI=1S/C18H25N3O2/c1-2-3-11-23-12-7-10-21-18(22)17(13-19)15-20-14-16-8-5-4-6-9-16/h4-6,8-9,15,20H,2-3,7,10-12,14H2,1H3,(H,21,22)/b17-15-.
What are the key properties of (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide?
(Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide has a molecular weight of 315.42 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(benzylamino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide is sourced from PubChem (CID 108836959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).