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

C23H29N3O3 — CID 18163602

IUPACN-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCc2ccccc2CN(C)C)cc1
InChIInChI=1S/C23H29N3O3/c1-17(25-22(27)14-11-18-9-12-21(29-4)13-10-18)23(28)24-15-19-7-5-6-8-20(19)16-26(2)3/h5-14,17H,15-16H2,1-4H3,(H,24,28)(H,25,27)/b14-11+
InChIKeyBARBCXDLAPTJOV-SDNWHVSQSA-N
MW395.50 g/mol
LogP2.59
Rot. Bonds9

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

N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (PubChem CID 18163602) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
PubChem CID18163602
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC NameN-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
SMILESCOc1ccc(/C=C/C(=O)NC(C)C(=O)NCc2ccccc2CN(C)C)cc1
InChIInChI=1S/C23H29N3O3/c1-17(25-22(27)14-11-18-9-12-21(29-4)13-10-18)23(28)24-15-19-7-5-6-8-20(19)16-26(2)3/h5-14,17H,15-16H2,1-4H3,(H,24,28)(H,25,27)/b14-11+
InChIKeyBARBCXDLAPTJOV-SDNWHVSQSA-N
XLogP2.59
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.59
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

N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
(2S)-N-[(2-methoxyphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9270227
N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 55797339
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-phenylprop-2-enoylamino)propanamide
CID 110908948
N-[(5-chlorothiophen-2-yl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 46402193
2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-N-(4-phenylbutan-2-yl)propanamide
CID 51157915
N-[2-(1H-indol-3-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51142965
N-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51161656
(E)-3-(4-methoxyphenyl)-N-[(2R)-1-phenylpropan-2-yl]prop-2-enamide
CID 757128
N-[2-(3-fluorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51214636
N-[2-(3-chlorophenyl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 51177311
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18163572

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The IUPAC name of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide (CID 18163602) is N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is COc1ccc(/C=C/C(=O)NC(C)C(=O)NCc2ccccc2CN(C)C)cc1.
What is the InChIKey of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
The InChIKey is BARBCXDLAPTJOV-SDNWHVSQSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-17(25-22(27)14-11-18-9-12-21(29-4)13-10-18)23(28)24-15-19-7-5-6-8-20(19)16-26(2)3/h5-14,17H,15-16H2,1-4H3,(H,24,28)(H,25,27)/b14-11+.
What are the key properties of N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide?
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide has a molecular weight of 395.50 g/mol, XLogP of 2.59, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(dimethylamino)methyl]phenyl]methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide is sourced from PubChem (CID 18163602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).