N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide

C21H20ClN3O3 — CID 123705185

IUPACN-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CO)ccc1Nc1cc(OC2=CC=C(Cl)CC2)ccn1
InChIInChI=1S/C21H20ClN3O3/c1-2-21(27)25-19-11-14(13-26)3-8-18(19)24-20-12-17(9-10-23-20)28-16-6-4-15(22)5-7-16/h2-4,6,8-12,26H,1,5,7,13H2,(H,23,24)(H,25,27)
InChIKeyFHGRXSSRUXYGGI-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.62
Rot. Bonds7

About N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide

N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide (PubChem CID 123705185) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
PubChem CID123705185
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC NameN-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(CO)ccc1Nc1cc(OC2=CC=C(Cl)CC2)ccn1
InChIInChI=1S/C21H20ClN3O3/c1-2-21(27)25-19-11-14(13-26)3-8-18(19)24-20-12-17(9-10-23-20)28-16-6-4-15(22)5-7-16/h2-4,6,8-12,26H,1,5,7,13H2,(H,23,24)(H,25,27)
InChIKeyFHGRXSSRUXYGGI-UHFFFAOYSA-N
XLogP4.62
TPSA83.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N,2-dimethyl-6-[[2-[2-(prop-2-enoylamino)anilino]-4-pyridinyl]oxy]-4,5-dihydro-1-benzofuran-3-carboxamide
CID 144831872
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 118025209
N-[2-[[4-[3-chloro-4-(cyclopropylcarbamoylamino)phenoxy]-2-pyridinyl]amino]-3-methoxyphenyl]prop-2-enamide
CID 144831809
N-[5-[(dimethylamino)methyl]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 137381027
N-[5-(aminomethyl)-2-chlorophenyl]prop-2-enamide
CID 82508219
N-[2-[[6-[cyclopropyl-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl]amino]pyrimidin-4-yl]amino]-5-[(4-ethylpiperazin-1-yl)methyl]phenyl]prop-2-enamide
CID 141498142
N-(4-chloro-2-hydroxyphenyl)prop-2-enamide
CID 137321991
N-(4-propyl-2-pyridinyl)prop-2-enamide
CID 176981976
N-[2-[[6-[[2-(2,6-dichloro-3,5-dimethoxyphenyl)acetyl]-methylamino]pyrimidin-4-yl]methyl]-5-(hydroxymethyl)phenyl]prop-2-enamide
CID 158445055
N-[4-(hydroxymethyl)-3-pyridinyl]prop-2-enamide
CID 162345670
4-chloro-N-[4-(hydroxymethyl)-2-pyridinyl]benzamide
CID 82343541
N-[2-[[6-(dimethylamino)pyrimidin-4-yl]amino]-5-(1-hydroxyethyl)phenyl]prop-2-enamide
CID 137380915

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide?
The IUPAC name of N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide (CID 123705185) is N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide is C=CC(=O)Nc1cc(CO)ccc1Nc1cc(OC2=CC=C(Cl)CC2)ccn1.
What is the InChIKey of N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide?
The InChIKey is FHGRXSSRUXYGGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-2-21(27)25-19-11-14(13-26)3-8-18(19)24-20-12-17(9-10-23-20)28-16-6-4-15(22)5-7-16/h2-4,6,8-12,26H,1,5,7,13H2,(H,23,24)(H,25,27).
What are the key properties of N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide?
N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide has a molecular weight of 397.86 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(4-chlorocyclohexa-1,3-dien-1-yl)oxy-2-pyridinyl]amino]-5-(hydroxymethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 123705185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).