N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C21H25N3O2 — CID 51221756

IUPACN-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCC(NC(=O)/C=C/c1ccccc1)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O2/c1-16(23-20(25)14-11-17-7-5-4-6-8-17)21(26)22-15-18-9-12-19(13-10-18)24(2)3/h4-14,16H,15H2,1-3H3,(H,22,26)(H,23,25)/b14-11+
InChIKeyJTPUFBHMJOIXCM-SDNWHVSQSA-N
MW351.45 g/mol
LogP2.59
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 51221756) has the molecular formula C21H25N3O2 and a molecular weight of 351.45 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID51221756
Molecular FormulaC21H25N3O2
Molecular Weight351.45 g/mol
Exact Mass351.19
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCC(NC(=O)/C=C/c1ccccc1)C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C21H25N3O2/c1-16(23-20(25)14-11-17-7-5-4-6-8-17)21(26)22-15-18-9-12-19(13-10-18)24(2)3/h4-14,16H,15H2,1-3H3,(H,22,26)(H,23,25)/b14-11+
InChIKeyJTPUFBHMJOIXCM-SDNWHVSQSA-N
XLogP2.59
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-phenylprop-2-enoylamino)propanamide
CID 110908948
N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide
CID 55868764
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
N-[(3-chlorophenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51163645
N-[(6-methoxy-3-pyridinyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51306230
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
N-[1-(benzylamino)-1-oxopropan-2-yl]-4-(dimethylamino)benzamide
CID 60571690
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 86883847
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51239198
2-(carbamoylamino)-N-[[4-(dimethylamino)phenyl]methyl]propanamide
CID 18164478
(2S)-N-[(2-methoxyphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9270227

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 51221756) is N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is CC(NC(=O)/C=C/c1ccccc1)C(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is JTPUFBHMJOIXCM-SDNWHVSQSA-N. The full InChI is InChI=1S/C21H25N3O2/c1-16(23-20(25)14-11-17-7-5-4-6-8-17)21(26)22-15-18-9-12-19(13-10-18)24(2)3/h4-14,16H,15H2,1-3H3,(H,22,26)(H,23,25)/b14-11+.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 351.45 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 51221756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).