(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide

C15H18IN3O3 — CID 108844412

IUPAC(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)N(CCO)CCO
InChIInChI=1S/C15H18IN3O3/c1-11-8-13(16)2-3-14(11)18-10-12(9-17)15(22)19(4-6-20)5-7-21/h2-3,8,10,18,20-21H,4-7H2,1H3/b12-10-
InChIKeyPSQDKNOARUFGDJ-BENRWUELSA-N
MW415.23 g/mol
LogP1.23
Rot. Bonds7

About (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide

(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide (PubChem CID 108844412) has the molecular formula C15H18IN3O3 and a molecular weight of 415.23 g/mol. Its IUPAC name is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
PubChem CID108844412
Molecular FormulaC15H18IN3O3
Molecular Weight415.23 g/mol
Exact Mass415.04
IUPAC Name(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
SMILESCc1cc(I)ccc1N/C=C(/C#N)C(=O)N(CCO)CCO
InChIInChI=1S/C15H18IN3O3/c1-11-8-13(16)2-3-14(11)18-10-12(9-17)15(22)19(4-6-20)5-7-21/h2-3,8,10,18,20-21H,4-7H2,1H3/b12-10-
InChIKeyPSQDKNOARUFGDJ-BENRWUELSA-N
XLogP1.23
TPSA96.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N,N-bis(prop-2-enyl)prop-2-enamide
CID 108861138
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-propylprop-2-enamide
CID 108820269
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylpentanoic acid
CID 108846277
(Z)-2-cyano-3-(2-fluoroanilino)-N,N-bis(2-hydroxyethyl)prop-2-enamide
CID 108844443
(Z)-N-benzyl-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108842196
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(naphthalen-1-ylamino)prop-2-enamide
CID 108844509
2-[[(Z)-2-cyano-3-(4-iodo-2-methylanilino)prop-2-enoyl]amino]-4-methylsulfanylbutanoic acid
CID 108846650
(Z)-2-cyano-3-(4-iodo-2-methylanilino)-N-(2-phenylethyl)prop-2-enamide
CID 108835151
(Z)-2-cyano-N-(2-cyanophenyl)-3-(4-iodo-2-methylanilino)prop-2-enamide
CID 108826607
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(2-nitroanilino)prop-2-enamide
CID 108844295
(Z)-2-cyano-3-(2-ethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860189
(Z)-2-cyano-3-(2,3-dimethylanilino)-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860058

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide (CID 108844412) is (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide is Cc1cc(I)ccc1N/C=C(/C#N)C(=O)N(CCO)CCO.
What is the InChIKey of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide?
The InChIKey is PSQDKNOARUFGDJ-BENRWUELSA-N. The full InChI is InChI=1S/C15H18IN3O3/c1-11-8-13(16)2-3-14(11)18-10-12(9-17)15(22)19(4-6-20)5-7-21/h2-3,8,10,18,20-21H,4-7H2,1H3/b12-10-.
What are the key properties of (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide?
(Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide has a molecular weight of 415.23 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N,N-bis(2-hydroxyethyl)-3-(4-iodo-2-methylanilino)prop-2-enamide is sourced from PubChem (CID 108844412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).