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

C27H35N5O3 — CID 166629022

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCCCn3cncc3C)CC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C27H35N5O3/c1-20-18-29-19-32(20)14-5-12-31-26(33)27(10-11-27)22-7-8-23(24(17-22)34-2)35-15-4-3-6-21-9-13-30-25(28)16-21/h7-9,13,16-19H,3-6,10-12,14-15H2,1-2H3,(H2,28,30)(H,31,33)
InChIKeyMJIZWVBTQRLZJU-UHFFFAOYSA-N
MW477.61 g/mol
LogP3.82
Rot. Bonds13

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

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide (PubChem CID 166629022) has the molecular formula C27H35N5O3 and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide
PubChem CID166629022
Molecular FormulaC27H35N5O3
Molecular Weight477.61 g/mol
Exact Mass477.27
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCCCn3cncc3C)CC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C27H35N5O3/c1-20-18-29-19-32(20)14-5-12-31-26(33)27(10-11-27)22-7-8-23(24(17-22)34-2)35-15-4-3-6-21-9-13-30-25(28)16-21/h7-9,13,16-19H,3-6,10-12,14-15H2,1-2H3,(H2,28,30)(H,31,33)
InChIKeyMJIZWVBTQRLZJU-UHFFFAOYSA-N
XLogP3.82
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 53.82
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
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
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
1-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide
CID 44549630
N-[4-[4-[2-methoxy-4-[3-(5-methylimidazol-1-yl)propylcarbamothioylamino]phenoxy]butyl]-2-pyridinyl]acetamide
CID 137639999
2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide
CID 155520479

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide (CID 166629022) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide is COc1cc(C2(C(=O)NCCCn3cncc3C)CC2)ccc1OCCCCc1ccnc(N)c1.
What is the InChIKey of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide?
The InChIKey is MJIZWVBTQRLZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O3/c1-20-18-29-19-32(20)14-5-12-31-26(33)27(10-11-27)22-7-8-23(24(17-22)34-2)35-15-4-3-6-21-9-13-30-25(28)16-21/h7-9,13,16-19H,3-6,10-12,14-15H2,1-2H3,(H2,28,30)(H,31,33).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide has a molecular weight of 477.61 g/mol, XLogP of 3.82, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 166629022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).