2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide

C27H37N5O3 — CID 166630626

IUPAC2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide
SMILESCOc1cc(C(C)(C)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C27H37N5O3/c1-20-18-29-19-32(20)14-7-12-31-26(33)27(2,3)22-9-10-23(24(17-22)34-4)35-15-6-5-8-21-11-13-30-25(28)16-21/h9-11,13,16-19H,5-8,12,14-15H2,1-4H3,(H2,28,30)(H,31,33)
InChIKeyBVFYMVJVHSCTKR-UHFFFAOYSA-N
MW479.63 g/mol
LogP4.06
Rot. Bonds13

About 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide

2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide (PubChem CID 166630626) has the molecular formula C27H37N5O3 and a molecular weight of 479.63 g/mol. Its IUPAC name is 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide.

Molecular Properties

Compound Name2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide
PubChem CID166630626
Molecular FormulaC27H37N5O3
Molecular Weight479.63 g/mol
Exact Mass479.29
IUPAC Name2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide
SMILESCOc1cc(C(C)(C)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C27H37N5O3/c1-20-18-29-19-32(20)14-7-12-31-26(33)27(2,3)22-9-10-23(24(17-22)34-4)35-15-6-5-8-21-11-13-30-25(28)16-21/h9-11,13,16-19H,5-8,12,14-15H2,1-4H3,(H2,28,30)(H,31,33)
InChIKeyBVFYMVJVHSCTKR-UHFFFAOYSA-N
XLogP4.06
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.63
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2-(1,3-Benzodioxol-5-YL)ethyl)-1-(2-(1H-imidazol-1-YL)-6-methylpyrimidin-4-YL)-D-prolinamide
CID 16115747
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-(2-{3-[2-(1H-imidazol-1-yl)ethoxy]-4-methoxyphenyl}ethyl)pyrimidine-5-carboxamide
CID 16108895
1-[4-[4-(2-Amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-benzyl-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166636027
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(6-ethyl-2-imidazol-1-ylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide
CID 16115746
(2R)-N-(2-(benzo[d][1,3]dioxol-5-yl)ethyl)-1-(6-ethyl-2-(1H-imidazol-1-yl)pyrimidin-4-yl)pyrrolidine-2-carboxamide
CID 16115748
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2R)-1-(2-imidazol-1-yl-6-methylpyrimidin-4-yl)pyrrolidin-2-yl]acetamide
CID 16116562
N-[6-(3,5-dimethylpyrazol-1-yl)-2-pyridin-2-ylpyrimidin-4-yl]-2-(4-ethoxy-3-methoxyphenyl)acetamide
CID 44454671
4-{3-Fluoro-5-[4-(2-methyl-imidazol-1-yl)-benzyloxy]-phenyl}-tetrahydro-pyran-4-carboxylic acid methylamide
CID 11487048
1-[2-(1,3-Benzodioxol-5-yl)ethyl]-3-[(2-imidazol-1-yl-6-methylpyrimidin-4-yl)methyl]urea
CID 11646596
1-[2-(1H-imidazol-1-yl)pyrimidin-4-yl]-N-[(3,4-dimethoxyphenyl)methyl]-2-piperidineacetamide
CID 16115233
N-(1,3-benzodioxol-5-ylmethyl)-1-[2-(1H-imidazol-1-yl)-6-methyl-4-pyrimidinyl]-2-piperidineacetamide
CID 16115606
1-[2-(1H-imidazol-1-yl)-4-pyrimidinyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-piperidineacetamide
CID 16116564

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide?
The IUPAC name of 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide (CID 166630626) is 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide.
What is the SMILES notation for 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide?
The canonical SMILES for 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide is COc1cc(C(C)(C)C(=O)NCCCn2cncc2C)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide?
The InChIKey is BVFYMVJVHSCTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O3/c1-20-18-29-19-32(20)14-7-12-31-26(33)27(2,3)22-9-10-23(24(17-22)34-4)35-15-6-5-8-21-11-13-30-25(28)16-21/h9-11,13,16-19H,5-8,12,14-15H2,1-4H3,(H2,28,30)(H,31,33).
What are the key properties of 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide?
2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide has a molecular weight of 479.63 g/mol, XLogP of 4.06, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-2-methyl-N-[3-(5-methylimidazol-1-yl)propyl]propanamide is sourced from PubChem (CID 166630626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).