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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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).