N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide

C20H22N4O2 — CID 46450744

IUPACN-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(N3CCCC3)nc2)cc1
InChIInChI=1S/C20H22N4O2/c1-21-20(26)16-7-4-15(5-8-16)6-11-19(25)23-17-9-10-18(22-14-17)24-12-2-3-13-24/h4-11,14H,2-3,12-13H2,1H3,(H,21,26)(H,23,25)/b11-6+
InChIKeyZLZZRBQSNIXTRU-IZZDOVSWSA-N
MW350.42 g/mol
LogP2.69
Rot. Bonds5

About N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide

N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide (PubChem CID 46450744) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
PubChem CID46450744
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide
SMILESCNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(N3CCCC3)nc2)cc1
InChIInChI=1S/C20H22N4O2/c1-21-20(26)16-7-4-15(5-8-16)6-11-19(25)23-17-9-10-18(22-14-17)24-12-2-3-13-24/h4-11,14H,2-3,12-13H2,1H3,(H,21,26)(H,23,25)/b11-6+
InChIKeyZLZZRBQSNIXTRU-IZZDOVSWSA-N
XLogP2.69
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-oxo-4-[(6-piperidin-1-yl-3-pyridinyl)amino]but-2-enoic acid
CID 60941834
4-[(E)-3-(4-acetamidoanilino)-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040656
N-methyl-4-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 9164572
(E)-3-[4-(azepan-1-ylsulfonyl)phenyl]-N-(6-morpholin-4-yl-3-pyridinyl)prop-2-enamide
CID 43038050
4-amino-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 43704451
N-[6-(azepan-1-yl)-3-pyridinyl]-4-fluorobenzamide
CID 113015884
4-[(E)-3-[4-(carbamoylamino)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557826
(E)-3-[2-(difluoromethoxy)phenyl]-N-(6-pyrrolidin-1-yl-3-pyridinyl)prop-2-enamide
CID 38853151
N-[6-(azepan-1-yl)-3-pyridinyl]-4-methoxybenzamide
CID 113015890
(E)-N-[6-[4-(2-hydroxypropyl)piperazin-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 42850310
4-ethoxy-N-(6-pyrrolidin-1-yl-3-pyridinyl)benzamide
CID 41303356
(E)-N-[6-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-3-pyridinyl]-3-phenylprop-2-enamide
CID 46053202

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide?
The IUPAC name of N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide (CID 46450744) is N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide.
What is the SMILES notation for N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide?
The canonical SMILES for N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide is CNC(=O)c1ccc(/C=C/C(=O)Nc2ccc(N3CCCC3)nc2)cc1.
What is the InChIKey of N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide?
The InChIKey is ZLZZRBQSNIXTRU-IZZDOVSWSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-21-20(26)16-7-4-15(5-8-16)6-11-19(25)23-17-9-10-18(22-14-17)24-12-2-3-13-24/h4-11,14H,2-3,12-13H2,1H3,(H,21,26)(H,23,25)/b11-6+.
What are the key properties of N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide?
N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide has a molecular weight of 350.42 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[(E)-3-oxo-3-[(6-pyrrolidin-1-yl-3-pyridinyl)amino]prop-1-enyl]benzamide is sourced from PubChem (CID 46450744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).