tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate

C25H29Cl2FN4O2 — CID 11952315

IUPACtert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1cccc(F)c1)Cc1nccn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H29Cl2FN4O2/c1-25(2,3)34-24(33)30-7-9-31(15-18-5-4-6-22(28)13-18)17-23-29-8-10-32(23)16-19-11-20(26)14-21(27)12-19/h4-6,8,10-14H,7,9,15-17H2,1-3H3,(H,30,33)
InChIKeyFABLJHWDQPKNLX-UHFFFAOYSA-N
MW507.44 g/mol
LogP5.90
Rot. Bonds9

About tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate

tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate (PubChem CID 11952315) has the molecular formula C25H29Cl2FN4O2 and a molecular weight of 507.44 g/mol. Its IUPAC name is tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate
PubChem CID11952315
Molecular FormulaC25H29Cl2FN4O2
Molecular Weight507.44 g/mol
Exact Mass506.17
IUPAC Nametert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(Cc1cccc(F)c1)Cc1nccn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C25H29Cl2FN4O2/c1-25(2,3)34-24(33)30-7-9-31(15-18-5-4-6-22(28)13-18)17-23-29-8-10-32(23)16-19-11-20(26)14-21(27)12-19/h4-6,8,10-14H,7,9,15-17H2,1-3H3,(H,30,33)
InChIKeyFABLJHWDQPKNLX-UHFFFAOYSA-N
XLogP5.90
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.44
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate with MolForge

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Related Compounds

N'-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl]-N'-[(3-fluorophenyl)methyl]-N,N-dimethylethane-1,2-diamine
CID 11952316
tert-butyl N-[2-[bis[(6-chloro-3-pyridinyl)methyl]amino]ethyl]carbamate
CID 87330988
tert-butyl N-[3-[[4,6-bis[(3-fluorophenyl)methyl-methylamino]-1,3,5-triazin-2-yl]-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]propyl]carbamate
CID 177045330
3-ethyl-1-[[1-[(3-fluorophenyl)methyl]imidazol-2-yl]methyl]-1-(2-methoxyethyl)urea
CID 42819710
2-[2-(1-benzylimidazol-2-yl)ethyl]-3-ethyl-1-[(3-fluorophenyl)methyl]-1-methylguanidine
CID 111285825
1-[[1-[(3-fluorophenyl)methyl]imidazol-2-yl]methyl]-1-(2-morpholin-4-ylethyl)-3-propylurea
CID 42819707
1-[(3,5-dichlorophenyl)methyl]-2-[(3-fluorophenyl)sulfanylmethyl]imidazole
CID 11949839
N-[[1-[(3-fluorophenyl)methyl]imidazol-2-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 24712897
tert-butyl N-[[3-[(3,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]carbamoyl]phenyl]methyl]carbamate
CID 66616567
N-[[1-[(3-chlorophenyl)methyl]imidazol-2-yl]methyl]propanamide
CID 144709444
tert-butyl N-[2-[[N-[(3-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111877636
2-[(1-benzylimidazol-2-yl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111797593

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate (CID 11952315) is tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(Cc1cccc(F)c1)Cc1nccn1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate?
The InChIKey is FABLJHWDQPKNLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2FN4O2/c1-25(2,3)34-24(33)30-7-9-31(15-18-5-4-6-22(28)13-18)17-23-29-8-10-32(23)16-19-11-20(26)14-21(27)12-19/h4-6,8,10-14H,7,9,15-17H2,1-3H3,(H,30,33).
What are the key properties of tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate?
tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate has a molecular weight of 507.44 g/mol, XLogP of 5.90, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[1-[(3,5-dichlorophenyl)methyl]imidazol-2-yl]methyl-[(3-fluorophenyl)methyl]amino]ethyl]carbamate is sourced from PubChem (CID 11952315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).