butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate

C18H26N4O2 — CID 110429456

IUPACbutyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate
SMILESCCCCOC(=O)NC(c1ccc(N(C)C)cc1)c1nccn1C
InChIInChI=1S/C18H26N4O2/c1-5-6-13-24-18(23)20-16(17-19-11-12-22(17)4)14-7-9-15(10-8-14)21(2)3/h7-12,16H,5-6,13H2,1-4H3,(H,20,23)
InChIKeyXAFMJOCIKKVTON-UHFFFAOYSA-N
MW330.43 g/mol
LogP3.10
Rot. Bonds7

About butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate

butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate (PubChem CID 110429456) has the molecular formula C18H26N4O2 and a molecular weight of 330.43 g/mol. Its IUPAC name is butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate.

Molecular Properties

Compound Namebutyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate
PubChem CID110429456
Molecular FormulaC18H26N4O2
Molecular Weight330.43 g/mol
Exact Mass330.21
IUPAC Namebutyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate
SMILESCCCCOC(=O)NC(c1ccc(N(C)C)cc1)c1nccn1C
InChIInChI=1S/C18H26N4O2/c1-5-6-13-24-18(23)20-16(17-19-11-12-22(17)4)14-7-9-15(10-8-14)21(2)3/h7-12,16H,5-6,13H2,1-4H3,(H,20,23)
InChIKeyXAFMJOCIKKVTON-UHFFFAOYSA-N
XLogP3.10
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,2-dichloro-N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]acetamide
CID 110429514
2-hydroxyethyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 79349483
4-(dimethylamino)-N-[(1-methylimidazol-2-yl)-(4-methylphenyl)methyl]benzamide
CID 110429568
2-methylpropyl N-[(1-methylimidazol-2-yl)-phenylmethyl]carbamate
CID 110429248
N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]cyclohexanecarboxamide
CID 110429513
N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]pyridine-3-carboxamide
CID 110429479
N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]-3-methylbenzamide
CID 110429573
N-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 46528475
3-[(4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-1,1-dimethylurea
CID 110429250
N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]-5-oxopyrrolidine-2-carboxamide
CID 110429518
1-butyl-3-[(S)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 36961553
3-(4-chlorophenoxy)-N-[(R)-(4-chlorophenyl)-(1-methylimidazol-2-yl)methyl]propanamide
CID 51955813

Frequently Asked Questions

What is the IUPAC name of butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate?
The IUPAC name of butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate (CID 110429456) is butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate.
What is the SMILES notation for butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate?
The canonical SMILES for butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate is CCCCOC(=O)NC(c1ccc(N(C)C)cc1)c1nccn1C.
What is the InChIKey of butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate?
The InChIKey is XAFMJOCIKKVTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4O2/c1-5-6-13-24-18(23)20-16(17-19-11-12-22(17)4)14-7-9-15(10-8-14)21(2)3/h7-12,16H,5-6,13H2,1-4H3,(H,20,23).
What are the key properties of butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate?
butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate has a molecular weight of 330.43 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[[4-(dimethylamino)phenyl]-(1-methylimidazol-2-yl)methyl]carbamate is sourced from PubChem (CID 110429456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).