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

C28H37N5O3 — CID 166633174

IUPAC1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCCCn3cncc3C)CCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C28H37N5O3/c1-21-19-30-20-33(21)15-6-13-32-27(34)28(11-5-12-28)23-8-9-24(25(18-23)35-2)36-16-4-3-7-22-10-14-31-26(29)17-22/h8-10,14,17-20H,3-7,11-13,15-16H2,1-2H3,(H2,29,31)(H,32,34)
InChIKeyQMAGQUSHNSSHLX-UHFFFAOYSA-N
MW491.64 g/mol
LogP4.21
Rot. Bonds13

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

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide (PubChem CID 166633174) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide
PubChem CID166633174
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide
SMILESCOc1cc(C2(C(=O)NCCCn3cncc3C)CCC2)ccc1OCCCCc1ccnc(N)c1
InChIInChI=1S/C28H37N5O3/c1-21-19-30-20-33(21)15-6-13-32-27(34)28(11-5-12-28)23-8-9-24(25(18-23)35-2)36-16-4-3-7-22-10-14-31-26(29)17-22/h8-10,14,17-20H,3-7,11-13,15-16H2,1-2H3,(H2,29,31)(H,32,34)
InChIKeyQMAGQUSHNSSHLX-UHFFFAOYSA-N
XLogP4.21
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 54.21
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

1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-1-(cyclopentylmethyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166633237
1-[4-(2-amino-4-pyridinyl)butyl]-1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 155552583
1-[4-[2-(2-amino-4-pyridinyl)ethoxy]-3-methoxyphenyl]-1-[(4-fluorophenyl)methyl]-3-[3-(5-methylimidazol-1-yl)propyl]urea
CID 166627624
1-(3,4-dimethoxyphenyl)-N-(3-formamidopropyl)cyclopropane-1-carboxamide
CID 110436752
1-(3,4-dimethoxyphenyl)-N-[2-(tetrazol-1-yl)ethyl]cyclopentane-1-carboxamide
CID 118763273
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]thiourea
CID 25022550
1-[4-(2-amino-4-pyridinyl)butyl]-3-(2-methoxyphenyl)urea
CID 136562007
1-(3,4-dimethoxyphenyl)-N-(2-morpholin-4-ylethyl)cyclopropane-1-carboxamide
CID 110438011
1-(3,4-dimethoxyphenyl)-N-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]cyclopropane-1-carboxamide
CID 110438052
1-(3,4-dimethoxyphenyl)-3-[3-(5-methylimidazol-1-yl)propyl]-1-(2-methylpropyl)urea
CID 155564935
N-(3-aminobutyl)-1-(3-methoxy-4-methylphenyl)cyclopentane-1-carboxamide
CID 119496437
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-3-(3H-benzimidazol-5-ylmethyl)-1-cyclohexylurea
CID 166627147

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]cyclobutane-1-carboxamide?
The IUPAC name of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide (CID 166633174) is 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-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]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide is COc1cc(C2(C(=O)NCCCn3cncc3C)CCC2)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]cyclobutane-1-carboxamide?
The InChIKey is QMAGQUSHNSSHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-21-19-30-20-33(21)15-6-13-32-27(34)28(11-5-12-28)23-8-9-24(25(18-23)35-2)36-16-4-3-7-22-10-14-31-26(29)17-22/h8-10,14,17-20H,3-7,11-13,15-16H2,1-2H3,(H2,29,31)(H,32,34).
What are the key properties of 1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide?
1-[4-[4-(2-amino-4-pyridinyl)butoxy]-3-methoxyphenyl]-N-[3-(5-methylimidazol-1-yl)propyl]cyclobutane-1-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 4.21, 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]cyclobutane-1-carboxamide is sourced from PubChem (CID 166633174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).