N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide

C24H27N5O4 — CID 66682409

IUPACN-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide
SMILESCOc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N5O4/c1-26(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)24(30)28-16-21(25-17-28)19-8-9-23(33-2)22(14-19)29(31)32/h3-9,14,16-17,20H,10-13,15H2,1-2H3
InChIKeyUQDLRZCPYJIONA-UHFFFAOYSA-N
MW449.51 g/mol
LogP4.03
Rot. Bonds6

About N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide

N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide (PubChem CID 66682409) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide.

Molecular Properties

Compound NameN-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide
PubChem CID66682409
Molecular FormulaC24H27N5O4
Molecular Weight449.51 g/mol
Exact Mass449.21
IUPAC NameN-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide
SMILESCOc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H27N5O4/c1-26(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)24(30)28-16-21(25-17-28)19-8-9-23(33-2)22(14-19)29(31)32/h3-9,14,16-17,20H,10-13,15H2,1-2H3
InChIKeyUQDLRZCPYJIONA-UHFFFAOYSA-N
XLogP4.03
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide?
The IUPAC name of N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide (CID 66682409) is N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide.
What is the SMILES notation for N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide?
The canonical SMILES for N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide is COc1ccc(-c2cn(C(=O)N(C)C3CCN(Cc4ccccc4)CC3)cn2)cc1[N+](=O)[O-].
What is the InChIKey of N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide?
The InChIKey is UQDLRZCPYJIONA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4/c1-26(20-10-12-27(13-11-20)15-18-6-4-3-5-7-18)24(30)28-16-21(25-17-28)19-8-9-23(33-2)22(14-19)29(31)32/h3-9,14,16-17,20H,10-13,15H2,1-2H3.
What are the key properties of N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide?
N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide has a molecular weight of 449.51 g/mol, XLogP of 4.03, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzylpiperidin-4-yl)-4-(4-methoxy-3-nitrophenyl)-N-methylimidazole-1-carboxamide is sourced from PubChem (CID 66682409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).