N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide

C22H28N4O4 — CID 121460818

IUPACN-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide
SMILESCOc1cc(Nc2ccc(N3CC(OCC4CCCO4)C3)cc2)c(NC(C)=O)cn1
InChIInChI=1S/C22H28N4O4/c1-15(27)24-21-11-23-22(28-2)10-20(21)25-16-5-7-17(8-6-16)26-12-19(13-26)30-14-18-4-3-9-29-18/h5-8,10-11,18-19H,3-4,9,12-14H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyXABDDUJESHMDLV-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.18
Rot. Bonds8

About N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide

N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide (PubChem CID 121460818) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide
PubChem CID121460818
Molecular FormulaC22H28N4O4
Molecular Weight412.49 g/mol
Exact Mass412.21
IUPAC NameN-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide
SMILESCOc1cc(Nc2ccc(N3CC(OCC4CCCO4)C3)cc2)c(NC(C)=O)cn1
InChIInChI=1S/C22H28N4O4/c1-15(27)24-21-11-23-22(28-2)10-20(21)25-16-5-7-17(8-6-16)26-12-19(13-26)30-14-18-4-3-9-29-18/h5-8,10-11,18-19H,3-4,9,12-14H2,1-2H3,(H,23,25)(H,24,27)
InChIKeyXABDDUJESHMDLV-UHFFFAOYSA-N
XLogP3.18
TPSA84.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-(6-methoxy-3-pyridinyl)oxolane-2-carboxamide
CID 34666491
N-(4-acetamidophenyl)-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 40642293
3-(3,4-dimethoxyphenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 4957942
1-(6-methoxy-3-pyridinyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 7943406
N-(2,4-dimethylphenyl)-2-[4-(oxolan-2-ylmethoxy)piperidin-1-yl]acetamide
CID 71859833
6-methoxy-N-[1-[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl]pyrazol-4-yl]pyridine-3-carboxamide
CID 92632097
methyl 3-acetamido-5-(cyclohexylamino)-1-[[(2R)-oxolan-2-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylate
CID 26135652
N-(2-ethylphenyl)-6-(oxolan-2-ylmethoxy)pyridine-3-carboxamide
CID 119100066
6-methyl-N-[4-methyl-2-(oxolan-2-ylmethoxy)phenyl]pyridine-3-carboxamide
CID 60574803
oxolan-2-ylmethyl 3-acetamido-4-fluorobenzoate
CID 60568461
3-(4-acetamidophenyl)-N-[5-chloro-2-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 76869524
1,3-bis[4-[[(2S)-oxolan-2-yl]methoxy]phenyl]urea
CID 41436663

Frequently Asked Questions

What is the IUPAC name of N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide?
The IUPAC name of N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide (CID 121460818) is N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide.
What is the SMILES notation for N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide?
The canonical SMILES for N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide is COc1cc(Nc2ccc(N3CC(OCC4CCCO4)C3)cc2)c(NC(C)=O)cn1.
What is the InChIKey of N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide?
The InChIKey is XABDDUJESHMDLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-15(27)24-21-11-23-22(28-2)10-20(21)25-16-5-7-17(8-6-16)26-12-19(13-26)30-14-18-4-3-9-29-18/h5-8,10-11,18-19H,3-4,9,12-14H2,1-2H3,(H,23,25)(H,24,27).
What are the key properties of N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide?
N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide has a molecular weight of 412.49 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-methoxy-4-[4-[3-(oxolan-2-ylmethoxy)azetidin-1-yl]anilino]-3-pyridinyl]acetamide is sourced from PubChem (CID 121460818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).