N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide

C19H27N5O — CID 91922838

IUPACN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)c1nccn1C
InChIInChI=1S/C19H27N5O/c1-22(2)12-16-13-24(11-15-7-5-4-6-8-15)14-17(16)21-19(25)18-20-9-10-23(18)3/h4-10,16-17H,11-14H2,1-3H3,(H,21,25)/t16-,17-/m1/s1
InChIKeyMQZRVLGBMPFHPP-IAGOWNOFSA-N
MW341.46 g/mol
LogP1.21
Rot. Bonds6

About N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide

N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide (PubChem CID 91922838) has the molecular formula C19H27N5O and a molecular weight of 341.46 g/mol. Its IUPAC name is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide
PubChem CID91922838
Molecular FormulaC19H27N5O
Molecular Weight341.46 g/mol
Exact Mass341.22
IUPAC NameN-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide
SMILESCN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)c1nccn1C
InChIInChI=1S/C19H27N5O/c1-22(2)12-16-13-24(11-15-7-5-4-6-8-15)14-17(16)21-19(25)18-20-9-10-23(18)3/h4-10,16-17H,11-14H2,1-3H3,(H,21,25)/t16-,17-/m1/s1
InChIKeyMQZRVLGBMPFHPP-IAGOWNOFSA-N
XLogP1.21
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.46
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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1'-Methylspiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one
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16-Amino-16-butyl-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaen-7-one
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Spiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-piperidine]-7-one
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Spiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,2'-pyrrolidine]-7-one
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Spiro[2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10,12,14-hexaene-16,4'-piperidine]-7-one
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14-Fluoro-2,5,8-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(9),3,5,10(15),11,13-hexaen-7-one
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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide (CID 91922838) is N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide is CN(C)C[C@@H]1CN(Cc2ccccc2)C[C@H]1NC(=O)c1nccn1C.
What is the InChIKey of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is MQZRVLGBMPFHPP-IAGOWNOFSA-N. The full InChI is InChI=1S/C19H27N5O/c1-22(2)12-16-13-24(11-15-7-5-4-6-8-15)14-17(16)21-19(25)18-20-9-10-23(18)3/h4-10,16-17H,11-14H2,1-3H3,(H,21,25)/t16-,17-/m1/s1.
What are the key properties of N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide?
N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 341.46 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 91922838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).