(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

C21H22N4O4 — CID 108852527

IUPAC(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H22N4O4/c1-15(2)24(13-16-7-5-4-6-8-16)14-17(12-22)21(26)23-19-10-9-18(25(27)28)11-20(19)29-3/h4-11,14-15H,13H2,1-3H3,(H,23,26)/b17-14-
InChIKeyDDQRQGBXXCNCQS-VKAVYKQESA-N
MW394.43 g/mol
LogP3.86
Rot. Bonds8

About (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide

(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (PubChem CID 108852527) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
PubChem CID108852527
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
SMILESCOc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)C(C)C
InChIInChI=1S/C21H22N4O4/c1-15(2)24(13-16-7-5-4-6-8-16)14-17(12-22)21(26)23-19-10-9-18(25(27)28)11-20(19)29-3/h4-11,14-15H,13H2,1-3H3,(H,23,26)/b17-14-
InChIKeyDDQRQGBXXCNCQS-VKAVYKQESA-N
XLogP3.86
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-2-cyano-3-(dibenzylamino)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852663
(Z)-3-[benzyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852625
(Z)-3-[benzyl(propan-2-yl)amino]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 108827645
(Z)-3-[butyl(methyl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852710
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852626
(Z)-3-(4-anilinoanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852679
2-cyano-3-(2,6-dichlorophenyl)-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 4607662
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-pyrrolidin-1-ylprop-2-enamide
CID 108852641
(Z)-3-(N-benzylanilino)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
CID 108853453
(Z)-2-cyano-N-(2-cyanophenyl)-3-(2-methoxy-4-nitroanilino)prop-2-enamide
CID 108826587
(Z)-2-cyano-N-(2-methoxy-4-nitrophenyl)-3-(naphthalen-2-ylamino)prop-2-enamide
CID 108852708
(Z)-3-(3-acetylanilino)-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide
CID 108852599

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The IUPAC name of (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide (CID 108852527) is (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is COc1cc([N+](=O)[O-])ccc1NC(=O)/C(C#N)=C\N(Cc1ccccc1)C(C)C.
What is the InChIKey of (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
The InChIKey is DDQRQGBXXCNCQS-VKAVYKQESA-N. The full InChI is InChI=1S/C21H22N4O4/c1-15(2)24(13-16-7-5-4-6-8-16)14-17(12-22)21(26)23-19-10-9-18(25(27)28)11-20(19)29-3/h4-11,14-15H,13H2,1-3H3,(H,23,26)/b17-14-.
What are the key properties of (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide?
(Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide has a molecular weight of 394.43 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[benzyl(propan-2-yl)amino]-2-cyano-N-(2-methoxy-4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 108852527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).