methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate

C26H32F2N4O2 — CID 76616089

IUPACmethyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCOC(=O)N(CCCN)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C26H32F2N4O2/c1-26(2,3)23(32(14-8-13-29)25(33)34-4)24-30-22(20-15-19(27)11-12-21(20)28)17-31(24)16-18-9-6-5-7-10-18/h5-7,9-12,15,17,23H,8,13-14,16,29H2,1-4H3
InChIKeySQSRLRTTWXBHTA-UHFFFAOYSA-N
MW470.56 g/mol
LogP5.38
Rot. Bonds8

About methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate

methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate (PubChem CID 76616089) has the molecular formula C26H32F2N4O2 and a molecular weight of 470.56 g/mol. Its IUPAC name is methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate.

Molecular Properties

Compound Namemethyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
PubChem CID76616089
Molecular FormulaC26H32F2N4O2
Molecular Weight470.56 g/mol
Exact Mass470.25
IUPAC Namemethyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
SMILESCOC(=O)N(CCCN)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C
InChIInChI=1S/C26H32F2N4O2/c1-26(2,3)23(32(14-8-13-29)25(33)34-4)24-30-22(20-15-19(27)11-12-21(20)28)17-31(24)16-18-9-6-5-7-10-18/h5-7,9-12,15,17,23H,8,13-14,16,29H2,1-4H3
InChIKeySQSRLRTTWXBHTA-UHFFFAOYSA-N
XLogP5.38
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-methoxyacetamide
CID 71217687
N-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propyl]carbamoyl iodide
CID 135140683
N-[(3S)-3-amino-4-fluorobutyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 42641862
tert-butyl N-[(2S)-1-amino-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]carbamate
CID 135140952
[(2S)-1-(2-aminoethylamino)-4-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]-1-oxobutan-2-yl]-tert-butylcarbamic acid
CID 175106030
N-[(1R)-1-[4-(5-amino-2-fluorophenyl)-1-benzylimidazol-2-yl]-2,2-dimethylpropyl]-N-(3-aminopropyl)-1-oxo-1,4-thiazinane-4-carboxamide
CID 58812850
(4-methylsulfonylpiperazin-1-yl) N-[(2S)-3-amino-2-fluoropropyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate
CID 67404455
N-[(6S)-6-amino-9-(carbamoylamino)-5-oxononyl]-N-[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-2-hydroxyacetamide
CID 159796796
(2S)-2-acetamido-6-amino-N-[1-[[(2S)-1-[3-[[(1R)-1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]propylamino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]hexanamide
CID 139446955
N-[2-[3-[2-[2-[2-[2-[2-[3-aminopropyl-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]amino]-2-oxoethyl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethyl]-N,2-dimethylbutanamide
CID 135224130
[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamic acid
CID 175290372
tert-butyl N-[2-[[[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]-(2-hydroxyacetyl)amino]methyl]-3-sulfanylpropyl]carbamate
CID 135140703

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate?
The IUPAC name of methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate (CID 76616089) is methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate.
What is the SMILES notation for methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate?
The canonical SMILES for methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate is COC(=O)N(CCCN)C(c1nc(-c2cc(F)ccc2F)cn1Cc1ccccc1)C(C)(C)C.
What is the InChIKey of methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate?
The InChIKey is SQSRLRTTWXBHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N4O2/c1-26(2,3)23(32(14-8-13-29)25(33)34-4)24-30-22(20-15-19(27)11-12-21(20)28)17-31(24)16-18-9-6-5-7-10-18/h5-7,9-12,15,17,23H,8,13-14,16,29H2,1-4H3.
What are the key properties of methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate?
methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate has a molecular weight of 470.56 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-aminopropyl)-N-[1-[1-benzyl-4-(2,5-difluorophenyl)imidazol-2-yl]-2,2-dimethylpropyl]carbamate is sourced from PubChem (CID 76616089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).