N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide

C23H31N3O3 — CID 54439942

IUPACN-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2cccnc2)cc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C23H31N3O3/c1-17(2)26(18(3)4)13-14-29-22-15-20(9-10-21(22)28-5)25-23(27)11-8-19-7-6-12-24-16-19/h6-12,15-18H,13-14H2,1-5H3,(H,25,27)
InChIKeyWNJZUGRFPXMBAU-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.24
Rot. Bonds10

About N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide

N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 54439942) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID54439942
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC NameN-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide
SMILESCOc1ccc(NC(=O)C=Cc2cccnc2)cc1OCCN(C(C)C)C(C)C
InChIInChI=1S/C23H31N3O3/c1-17(2)26(18(3)4)13-14-29-22-15-20(9-10-21(22)28-5)25-23(27)11-8-19-7-6-12-24-16-19/h6-12,15-18H,13-14H2,1-5H3,(H,25,27)
InChIKeyWNJZUGRFPXMBAU-UHFFFAOYSA-N
XLogP4.24
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[2-(dipropylamino)ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide
CID 70147305
(E)-3-(3,4-dimethylphenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 70143460
(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 70143148
3-(3,4-dichlorophenyl)-N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]prop-2-enamide
CID 139919476
(E)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-(1H-indol-6-yl)prop-2-enamide
CID 70144749
N-[3-[3-[di(propan-2-yl)amino]propoxy]-4-methoxyphenyl]-3-(furan-3-yl)prop-2-enamide
CID 54281713
3-(2,4-difluorophenyl)-N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]prop-2-enamide
CID 54229269
N-[4-methoxy-3-(pyridin-3-ylmethoxy)phenyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 55643488
N-[3-methoxy-4-(1,3-oxazol-5-yl)phenyl]-3-pyridin-3-ylprop-2-enamide
CID 67046782
N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methylphenyl]-3-naphthalen-2-ylprop-2-enamide
CID 70145300
N-[4-[ethyl(propan-2-yl)amino]phenyl]-3-pyridin-3-ylprop-2-enamide
CID 74659842
N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-6-phenylpyridine-3-carboxamide
CID 22459286

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide (CID 54439942) is N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide is COc1ccc(NC(=O)C=Cc2cccnc2)cc1OCCN(C(C)C)C(C)C.
What is the InChIKey of N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is WNJZUGRFPXMBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-17(2)26(18(3)4)13-14-29-22-15-20(9-10-21(22)28-5)25-23(27)11-8-19-7-6-12-24-16-19/h6-12,15-18H,13-14H2,1-5H3,(H,25,27).
What are the key properties of N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide?
N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 397.52 g/mol, XLogP of 4.24, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[di(propan-2-yl)amino]ethoxy]-4-methoxyphenyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 54439942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).