formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine

C23H31N5O4 — CID 171713031

IUPACformic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine
SMILESCOc1ccc(-c2ncn(C(C)CCN3CCOCC3)c2-c2nccn2C)cc1.O=CO
InChIInChI=1S/C22H29N5O2.CH2O2/c1-17(8-10-26-12-14-29-15-13-26)27-16-24-20(18-4-6-19(28-3)7-5-18)21(27)22-23-9-11-25(22)2;2-1-3/h4-7,9,11,16-17H,8,10,12-15H2,1-3H3;1H,(H,2,3)
InChIKeyMSPCUMMNYDISDZ-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.94
Rot. Bonds7

About formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine

formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine (PubChem CID 171713031) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine.

Molecular Properties

Compound Nameformic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine
PubChem CID171713031
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Nameformic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine
SMILESCOc1ccc(-c2ncn(C(C)CCN3CCOCC3)c2-c2nccn2C)cc1.O=CO
InChIInChI=1S/C22H29N5O2.CH2O2/c1-17(8-10-26-12-14-29-15-13-26)27-16-24-20(18-4-6-19(28-3)7-5-18)21(27)22-23-9-11-25(22)2;2-1-3/h4-7,9,11,16-17H,8,10,12-15H2,1-3H3;1H,(H,2,3)
InChIKeyMSPCUMMNYDISDZ-UHFFFAOYSA-N
XLogP2.94
TPSA94.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine?
The IUPAC name of formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine (CID 171713031) is formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine.
What is the SMILES notation for formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine?
The canonical SMILES for formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine is COc1ccc(-c2ncn(C(C)CCN3CCOCC3)c2-c2nccn2C)cc1.O=CO.
What is the InChIKey of formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine?
The InChIKey is MSPCUMMNYDISDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O2.CH2O2/c1-17(8-10-26-12-14-29-15-13-26)27-16-24-20(18-4-6-19(28-3)7-5-18)21(27)22-23-9-11-25(22)2;2-1-3/h4-7,9,11,16-17H,8,10,12-15H2,1-3H3;1H,(H,2,3).
What are the key properties of formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine?
formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine has a molecular weight of 441.53 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;4-[3-[4-(4-methoxyphenyl)-5-(1-methylimidazol-2-yl)imidazol-1-yl]butyl]morpholine is sourced from PubChem (CID 171713031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).