CID 139240078

C18H27BrN3O2Se — CID 139240078

IUPAC—
SMILESCC(C)CC(C/N=C(\[Se])Nc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27BrN3O2Se/c1-12(2)10-15(22-17(23)24-18(3,4)5)11-20-16(25)21-14-8-6-13(19)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyNFUIUDLYGLAGIX-UHFFFAOYSA-N
MW476.30 g/mol
LogP4.32
Rot. Bonds6

About CID 139240078

CID 139240078 (PubChem CID 139240078) has the molecular formula C18H27BrN3O2Se and a molecular weight of 476.30 g/mol.

Molecular Properties

Compound NameCID 139240078
PubChem CID139240078
Molecular FormulaC18H27BrN3O2Se
Molecular Weight476.30 g/mol
Exact Mass476.05
IUPAC Name—
SMILESCC(C)CC(C/N=C(\[Se])Nc1ccc(Br)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H27BrN3O2Se/c1-12(2)10-15(22-17(23)24-18(3,4)5)11-20-16(25)21-14-8-6-13(19)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,20,21)(H,22,23)
InChIKeyNFUIUDLYGLAGIX-UHFFFAOYSA-N
XLogP4.32
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.30
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

CID 139240079
CID 139240079
tert-butyl N-[2-[2-[(4-bromophenyl)carbamoylamino]ethoxy]ethyl]carbamate
CID 165430538
tert-butyl N-[(3R)-5-methyl-1-phenylhexan-3-yl]carbamate
CID 102586940
methyl 4-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 59991877
methyl 4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]benzoate
CID 15540458
tert-butyl N-[2-(4-bromoanilino)ethyl]carbamate
CID 69234723
tert-butyl N-[(2S)-1-(methoxycarbonylamino)-4-methylpentan-2-yl]carbamate
CID 110288510
tert-butyl N-[(1R)-1-(4-bromophenyl)ethyl]carbamate
CID 52987808
(2S)-2-[(4-bromophenyl)carbamoylamino]-4-methylpentanamide;tert-butyl acetate
CID 174822790
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
tert-butyl 2-[[2-[(4-bromophenyl)carbamoyloxy]-4-methylpentanoyl]-ethylamino]acetate
CID 123929810
[(5R)-3-amino-5-[(4-bromophenyl)carbamoylamino]-2,7-dimethyl-4-oxooctan-2-yl] acetate
CID 174822528

Frequently Asked Questions

What is the IUPAC name of CID 139240078?
The IUPAC name of CID 139240078 (CID 139240078) is not available.
What is the SMILES notation for CID 139240078?
The canonical SMILES for CID 139240078 is CC(C)CC(C/N=C(\[Se])Nc1ccc(Br)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of CID 139240078?
The InChIKey is NFUIUDLYGLAGIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN3O2Se/c1-12(2)10-15(22-17(23)24-18(3,4)5)11-20-16(25)21-14-8-6-13(19)7-9-14/h6-9,12,15H,10-11H2,1-5H3,(H,20,21)(H,22,23).
What are the key properties of CID 139240078?
CID 139240078 has a molecular weight of 476.30 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139240078 is sourced from PubChem (CID 139240078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).