(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide

C17H24N4O2 — CID 108837020

IUPAC(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCc1ccncc1
InChIInChI=1S/C17H24N4O2/c1-2-3-10-23-11-4-7-21-17(22)16(12-18)14-20-13-15-5-8-19-9-6-15/h5-6,8-9,14,20H,2-4,7,10-11,13H2,1H3,(H,21,22)/b16-14-
InChIKeyQNUXMPGWOVNZCA-PEZBUJJGSA-N
MW316.40 g/mol
LogP1.90
Rot. Bonds11

About (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide

(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide (PubChem CID 108837020) has the molecular formula C17H24N4O2 and a molecular weight of 316.40 g/mol. Its IUPAC name is (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide
PubChem CID108837020
Molecular FormulaC17H24N4O2
Molecular Weight316.40 g/mol
Exact Mass316.19
IUPAC Name(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide
SMILESCCCCOCCCNC(=O)/C(C#N)=C\NCc1ccncc1
InChIInChI=1S/C17H24N4O2/c1-2-3-10-23-11-4-7-21-17(22)16(12-18)14-20-13-15-5-8-19-9-6-15/h5-6,8-9,14,20H,2-4,7,10-11,13H2,1H3,(H,21,22)/b16-14-
InChIKeyQNUXMPGWOVNZCA-PEZBUJJGSA-N
XLogP1.90
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-2-cyano-N-propyl-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108820282
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pyridin-4-ylmethylamino)prop-2-enamide
CID 108833309
(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-[[(Z)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enoyl]amino]propanoic acid
CID 108817672
(Z)-N-(3-butoxypropyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108836950
(Z)-N-(3-butoxypropyl)-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108837152
(Z)-N-(3-butoxypropyl)-2-cyano-3-(4-iodoanilino)prop-2-enamide
CID 108837167
(Z)-3-(4-bromoanilino)-N-(3-butoxypropyl)-2-cyanoprop-2-enamide
CID 108836888
(Z)-N-(3-butoxypropyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108836903

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide (CID 108837020) is (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide is CCCCOCCCNC(=O)/C(C#N)=C\NCc1ccncc1.
What is the InChIKey of (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide?
The InChIKey is QNUXMPGWOVNZCA-PEZBUJJGSA-N. The full InChI is InChI=1S/C17H24N4O2/c1-2-3-10-23-11-4-7-21-17(22)16(12-18)14-20-13-15-5-8-19-9-6-15/h5-6,8-9,14,20H,2-4,7,10-11,13H2,1H3,(H,21,22)/b16-14-.
What are the key properties of (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide?
(Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide has a molecular weight of 316.40 g/mol, XLogP of 1.90, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(3-butoxypropyl)-2-cyano-3-(pyridin-4-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108837020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).