(Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide

C16H21ClN4O3 — CID 108859647

IUPAC(Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide
SMILESCOCCN(/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl)CCOC
InChIInChI=1S/C16H21ClN4O3/c1-23-7-5-21(6-8-24-2)11-12(10-18)16(22)20-15-4-3-13(19)9-14(15)17/h3-4,9,11H,5-8,19H2,1-2H3,(H,20,22)/b12-11-
InChIKeyQQERWOCYHKMSTQ-QXMHVHEDSA-N
MW352.82 g/mol
LogP1.86
Rot. Bonds9

About (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide

(Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide (PubChem CID 108859647) has the molecular formula C16H21ClN4O3 and a molecular weight of 352.82 g/mol. Its IUPAC name is (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide
PubChem CID108859647
Molecular FormulaC16H21ClN4O3
Molecular Weight352.82 g/mol
Exact Mass352.13
IUPAC Name(Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide
SMILESCOCCN(/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl)CCOC
InChIInChI=1S/C16H21ClN4O3/c1-23-7-5-21(6-8-24-2)11-12(10-18)16(22)20-15-4-3-13(19)9-14(15)17/h3-4,9,11H,5-8,19H2,1-2H3,(H,20,22)/b12-11-
InChIKeyQQERWOCYHKMSTQ-QXMHVHEDSA-N
XLogP1.86
TPSA100.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-(4-amino-2-chlorophenyl)-3-[benzyl(ethyl)amino]-2-cyanoprop-2-enamide
CID 108859545
N-(4-amino-2-chlorophenyl)-N',N'-bis(2-methoxyethyl)oxamide
CID 108516132
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(ethylamino)prop-2-enamide
CID 108859513
ethyl 2-[[(Z)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enoyl]amino]benzoate
CID 108827083
(Z)-3-(4-amino-2-chloroanilino)-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 108836632
N-(4-amino-2-chlorophenyl)-3-[ethyl(2-methoxyethyl)amino]propanamide
CID 61443945
(Z)-2-cyano-N-(2,5-dichlorophenyl)-3-(dipropylamino)prop-2-enamide
CID 108825593
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(4-methylanilino)prop-2-enamide
CID 108859211
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108859589
(Z)-N-(4-amino-2-chlorophenyl)-2-cyano-3-(2-methylanilino)prop-2-enamide
CID 108859233
(Z)-N-(4-aminophenyl)-2-cyano-3-(dipropylamino)prop-2-enamide
CID 108818136
N-(4-amino-2-chlorophenyl)-2-[2-methoxyethyl(methyl)amino]propanamide
CID 61429181

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide (CID 108859647) is (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide is COCCN(/C=C(/C#N)C(=O)Nc1ccc(N)cc1Cl)CCOC.
What is the InChIKey of (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide?
The InChIKey is QQERWOCYHKMSTQ-QXMHVHEDSA-N. The full InChI is InChI=1S/C16H21ClN4O3/c1-23-7-5-21(6-8-24-2)11-12(10-18)16(22)20-15-4-3-13(19)9-14(15)17/h3-4,9,11H,5-8,19H2,1-2H3,(H,20,22)/b12-11-.
What are the key properties of (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide?
(Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide has a molecular weight of 352.82 g/mol, XLogP of 1.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(4-amino-2-chlorophenyl)-3-[bis(2-methoxyethyl)amino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108859647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).