(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide

C13H22N4O3 — CID 108834142

IUPAC(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\NCCCNC=O
InChIInChI=1S/C13H22N4O3/c1-2-20-8-4-7-17-13(19)12(9-14)10-15-5-3-6-16-11-18/h10-11,15H,2-8H2,1H3,(H,16,18)(H,17,19)/b12-10-
InChIKeyXANOJNBUZZHFGE-BENRWUELSA-N
MW282.34 g/mol
LogP-0.34
Rot. Bonds12

About (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide

(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide (PubChem CID 108834142) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide
PubChem CID108834142
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Name(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide
SMILESCCOCCCNC(=O)/C(C#N)=C\NCCCNC=O
InChIInChI=1S/C13H22N4O3/c1-2-20-8-4-7-17-13(19)12(9-14)10-15-5-3-6-16-11-18/h10-11,15H,2-8H2,1H3,(H,16,18)(H,17,19)/b12-10-
InChIKeyXANOJNBUZZHFGE-BENRWUELSA-N
XLogP-0.34
TPSA103.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-3-(3-formamidopropylamino)-N-(3-methoxypropyl)prop-2-enamide
CID 108836740
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2-methoxyethyl)prop-2-enamide
CID 108833226
4-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]butanoic acid
CID 108846010
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-[2-(4-hydroxyphenyl)ethyl]prop-2-enamide
CID 108829137
6-[[(Z)-2-cyano-3-(3-formamidopropylamino)prop-2-enoyl]amino]hexanoic acid
CID 108845264
(Z)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-2-cyano-N-(3-ethoxypropyl)-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108833979
(Z)-2-cyano-N-cyclohexyl-3-(3-ethoxypropylamino)prop-2-enamide
CID 108831372
(Z)-2-cyano-N-(2-methoxyethyl)-3-(pentylamino)prop-2-enamide
CID 108833334
2-[[(Z)-3-(3-butoxypropylamino)-2-cyanoprop-2-enoyl]amino]acetic acid
CID 108843977
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(pyrimidin-2-ylamino)prop-2-enamide
CID 108834066
(Z)-2-cyano-3-(3-ethoxypropylamino)-N-(2,4,6-trimethylphenyl)prop-2-enamide
CID 108851056

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide (CID 108834142) is (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide is CCOCCCNC(=O)/C(C#N)=C\NCCCNC=O.
What is the InChIKey of (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide?
The InChIKey is XANOJNBUZZHFGE-BENRWUELSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-2-20-8-4-7-17-13(19)12(9-14)10-15-5-3-6-16-11-18/h10-11,15H,2-8H2,1H3,(H,16,18)(H,17,19)/b12-10-.
What are the key properties of (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide?
(Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide has a molecular weight of 282.34 g/mol, XLogP of -0.34, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(3-ethoxypropyl)-3-(3-formamidopropylamino)prop-2-enamide is sourced from PubChem (CID 108834142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).