4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide

C27H36N6O4 — CID 70847069

IUPAC4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide
SMILESCCCCc1ccc(NC(=O)Nc2nc(Cc3ccc(OCN4CCC(C)CC4)o3)[nH]c2C(N)=O)cc1
InChIInChI=1S/C27H36N6O4/c1-3-4-5-19-6-8-20(9-7-19)29-27(35)32-26-24(25(28)34)30-22(31-26)16-21-10-11-23(37-21)36-17-33-14-12-18(2)13-15-33/h6-11,18H,3-5,12-17H2,1-2H3,(H2,28,34)(H,30,31)(H2,29,32,35)
InChIKeyBVRCMTGIKVVWFS-UHFFFAOYSA-N
MW508.62 g/mol
LogP4.75
Rot. Bonds11

About 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide

4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide (PubChem CID 70847069) has the molecular formula C27H36N6O4 and a molecular weight of 508.62 g/mol. Its IUPAC name is 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide.

Molecular Properties

Compound Name4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide
PubChem CID70847069
Molecular FormulaC27H36N6O4
Molecular Weight508.62 g/mol
Exact Mass508.28
IUPAC Name4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide
SMILESCCCCc1ccc(NC(=O)Nc2nc(Cc3ccc(OCN4CCC(C)CC4)o3)[nH]c2C(N)=O)cc1
InChIInChI=1S/C27H36N6O4/c1-3-4-5-19-6-8-20(9-7-19)29-27(35)32-26-24(25(28)34)30-22(31-26)16-21-10-11-23(37-21)36-17-33-14-12-18(2)13-15-33/h6-11,18H,3-5,12-17H2,1-2H3,(H2,28,34)(H,30,31)(H2,29,32,35)
InChIKeyBVRCMTGIKVVWFS-UHFFFAOYSA-N
XLogP4.75
TPSA138.51 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.62
LogP ≤ 54.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide?
The IUPAC name of 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide (CID 70847069) is 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide.
What is the SMILES notation for 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide?
The canonical SMILES for 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide is CCCCc1ccc(NC(=O)Nc2nc(Cc3ccc(OCN4CCC(C)CC4)o3)[nH]c2C(N)=O)cc1.
What is the InChIKey of 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide?
The InChIKey is BVRCMTGIKVVWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N6O4/c1-3-4-5-19-6-8-20(9-7-19)29-27(35)32-26-24(25(28)34)30-22(31-26)16-21-10-11-23(37-21)36-17-33-14-12-18(2)13-15-33/h6-11,18H,3-5,12-17H2,1-2H3,(H2,28,34)(H,30,31)(H2,29,32,35).
What are the key properties of 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide?
4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide has a molecular weight of 508.62 g/mol, XLogP of 4.75, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-butylphenyl)carbamoylamino]-2-[[5-[(4-methylpiperidin-1-yl)methoxy]furan-2-yl]methyl]-1H-imidazole-5-carboxamide is sourced from PubChem (CID 70847069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).