(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide

C22H29ClN4O3 — CID 108853734

IUPAC(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
SMILESN#C/C(=C/NC1CCCCCCCCCCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H29ClN4O3/c23-20-13-12-19(27(29)30)14-21(20)26-22(28)17(15-24)16-25-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-14,16,18,25H,1-11H2,(H,26,28)/b17-16-
InChIKeyPSRHRSDFRSKVEP-MSUUIHNZSA-N
MW432.95 g/mol
LogP5.86
Rot. Bonds5

About (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide

(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide (PubChem CID 108853734) has the molecular formula C22H29ClN4O3 and a molecular weight of 432.95 g/mol. Its IUPAC name is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
PubChem CID108853734
Molecular FormulaC22H29ClN4O3
Molecular Weight432.95 g/mol
Exact Mass432.19
IUPAC Name(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide
SMILESN#C/C(=C/NC1CCCCCCCCCCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C22H29ClN4O3/c23-20-13-12-19(27(29)30)14-21(20)26-22(28)17(15-24)16-25-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-14,16,18,25H,1-11H2,(H,26,28)/b17-16-
InChIKeyPSRHRSDFRSKVEP-MSUUIHNZSA-N
XLogP5.86
TPSA108.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.95
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294
(Z)-3-(1-adamantylamino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853871
(Z)-2-cyano-3-(cyclopentylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816475
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(propylamino)prop-2-enamide
CID 108853620
(Z)-3-(4-chloro-3-nitroanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853706
(Z)-3-(2-bromoanilino)-N-(2-chloro-5-nitrophenyl)-2-cyanoprop-2-enamide
CID 108853883
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(1H-1,2,4-triazol-5-ylamino)prop-2-enamide
CID 108853845
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(3-fluoroanilino)prop-2-enamide
CID 108853884
(Z)-N-(4-amino-2-chlorophenyl)-3-(2-chloro-5-nitroanilino)-2-cyanoprop-2-enamide
CID 108859407
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-cyanophenyl)prop-2-enamide
CID 108826590
(Z)-3-(2-chloro-5-nitroanilino)-2-cyano-N-(2-nitrophenyl)prop-2-enamide
CID 108816524
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(4-sulfamoylanilino)prop-2-enamide
CID 108853678

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide (CID 108853734) is (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide is N#C/C(=C/NC1CCCCCCCCCCC1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide?
The InChIKey is PSRHRSDFRSKVEP-MSUUIHNZSA-N. The full InChI is InChI=1S/C22H29ClN4O3/c23-20-13-12-19(27(29)30)14-21(20)26-22(28)17(15-24)16-25-18-10-8-6-4-2-1-3-5-7-9-11-18/h12-14,16,18,25H,1-11H2,(H,26,28)/b17-16-.
What are the key properties of (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide?
(Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide has a molecular weight of 432.95 g/mol, XLogP of 5.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chloro-5-nitrophenyl)-2-cyano-3-(cyclododecylamino)prop-2-enamide is sourced from PubChem (CID 108853734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).